. 2022 Aug 12;9:958586. doi: 10.3389/fmolb.2022.958586

TABLE 1.

Statistics of X-ray diffraction data collection and model refinement.

	PtGSTU19		PtGSTU20
						Flavonols		Flavones	Flavanones
	Apo	GSH	Apo	GSH	GS-PAP	Galangin	Morin	Baicalein	Pinocembrin
	U19 ^APO	U19 ^GSH	U20 ^APO	U20 ^GSH	U20 ^GS-PAP	U20 ^GAL	U20 ^MOR	U20 ^BAI	U20 ^PIN
Data collection
Diffraction source	SOLEIL-Px1	SOLEIL-Px2	SOLEIL-Px2	SOLEIL-Px2	SOLEIL-Px2	ESRF-ID30a3	SOLEIL-Px2	SOLEIL-Px1	ESRF-ID30a3
Detector	EIGER X 16M	EIGER X 9M	EIGER X 9M	EIGER X 9M	EIGER X 9M	Eiger X 4M	EIGER X 9M	EIGER X 16M	Eiger X 4M
Wavelength (Å)	0.97857	0.98010	0.980106	0.98011	0.98012	0.967700	0.98012	0.97856	0.967700
Space group	P4₁2₁2	P4₁2₁2	P4₁2₁2	P4₁2₁2	P4₁2₁2	P4₁2₁2	P4₁2₁2	P4₁2₁2	P4₁2₁2
Unit-cell a; c (Å)	56.8; 182.3	56.7; 182.0	56.0; 183.2	56.6; 181.6	56.6; 181.8	56.6; 181.0	56.6; 183.0	56.1; 181.6	56.3; 182.6
Resolution range (Å)	41.5–1.6 (1.63–1.60)	48.1–1.6 (1.64–1.61)	47.8–2.0 (2.06–2.01)	48.0–1.6 (1.67–1.64)	45.5–1.6 (1.67–1.62)	41.3–1.8 (1.88–1.84)	48.1–1.7 (1.73–1.69)	47.7–2.1 (2.05–2.10)	50.0–1.6 (1.69–1.60)
Tot. no. of meas. int	719,996 (26,911)	381,726 (19,190)	517,173 (34,020)	945,416 (39,869)	976,401 (64,399)	691,036 (41,072)	879,097 (57,188)	493,731 (34,941)	1,068,173 (152,671)
Unique reflections	40,239 (1870)	39,646 (1927)	20,354 (1413)	36,971 (1740)	38,378 (2678)	26,724 (1560)	34,640 (2397)	19,240 (1370)	40,026 (5669)
Average redundancy	18 (14)	10 (10)	25 (25)	26 (23)	25 (24)	26 (26)	25 (24)	26 (26)	27 (28)
Mean I/σ(I)	22.5 (2.1)	17.7 (2.3)	31.8 (2.2)	33.3 (2.4)	28.6 (2.1)	19.4 (3.3)	34.5 (2.2)	35.2 (4.0)	28.5 (3.0)
Completeness (%)	99.7 (95.2)	99.9 (100)	99.7 (96.1)	99.8 (96.1)	99.7 (95.5)	99.8 (97.5)	99.7 (95.9)	99.9 (98.2)	100.0 (100.0)
R _merge	0.068 (1.40)	0.062 (0.67)	0.057 (1.674)	0.055 (1.44)	0.064 (1.308)	0.102 (1.101)	0.049 (1.380)	0.053 (0.80)	0.062 (1.118)
R _meas	0.070 (1.46)	0.066 (0.70)	0.058 (1.709)	0.056 (1.47)	0.066 (1.339)	0.104 (1.122)	0.051 (1.410)	0.054 (0.81)	0.063 (1.139)
CC_1/2	1.00 (0.80)	1.00 (0.94)	1.00 (0.89)	1.00 (0.83)	1.00 (0.78)	1.00 (0.85)	1.00 (0.80)	1.00 (0.96)	1.00 (0.89)
Wilson B-factor (Å²)	30.8	26.7	49.4	30.2	31.5	33.2	36.0	44.9	28.5
Refinement
Resolution range (Å)	16.1 1.6	48.1 1.6	20.7 2.0	22.7 1.6	45.4 1.6	21.7 1.8	22.9 1.7	47.7 2.1	16.0 1.6
No. of reflections	40,092	35,549	20,247	36,853	38,281	26,615	34,524	19,138	39,871
R _work/R _free	0.227/0.235	0.229/0.250	0.228/0.253	0.204/0.235	0.210/0.232	0.215/0.231	0.215/0.231	0.226/0.256	0.214/0.231
Corr Fo–Fc/Fo–Fc_free	0.949/0.951	0.948/0.942	0.939/0.938	0.952/0.939	0.953/0.954	0.944/0.940	0.951/0.950	0.937/0.914	0.951/0.945
Total number of atoms	2117	2070	1720	2091	2092	1942	1981	1801	2023
Average B-factor (Å²)	35.7	32.1	56.0	34.3	33.7	42.0	40.0	51.0	33.0
Model quality
RMSZ bond lengths	0.43	0.43	0.42	0.42	0.42	0.42	0.42	0.42	0.42
RMSZ bond angles	0.53	0.53	0.55	0.56	0.54	0.50	0.53	0.52	0.54
Ramachandran fav. (%)	97	98	96	96	96	97	96	96	97
Ramachandran all. (%)	3	2	4	4	4	3	4	3	3
Rotamer outliers (%)	0	0	0	0	0	0	1	1	1
Clashscore	1	2	2	1	2	1	1	1	1
PDB entry	7ZS3	7ZVP	7ZZN	8A08	8A0I	8A0O	8A0P	8A0Q	8A0R

R _merge = $\sum_{h k l} \sum_{i} | I_{i} (h k l) - I (h k l) | / \sum_{h k l} \sum_{i} I_{i} (h k l)$ . R _meas = $\sum_{h k l} {N (h k l) / [N (h k l) - 1]}^{1 / 2} \sum_{i} | I_{i} (h k l) - I (h k l) | / \sum_{h k l} \sum_{i} I_{i} (h k l)$ . CC_1/2 is the correlation coefficient of the mean intensities between two random half-sets of data. R _work = $\sum_{h k l} | | F_{o b s} | - | F_{c a l c} | | / \sum_{h k l} | F_{o b s} |$ ; 5% of the reflections were selected for R _free calculation. RMSZ: root mean square Z-score. The MolProbity clashscore is the number of serious clashes per 1000 atoms. Values in parentheses are for the highest resolution shell.