. 2020 Jan 28;15(3):657–668. doi: 10.1021/acschembio.9b00748

Table 5. X-ray Data Collection and Refinement Statistics.

structure	Y220C	Y220C-9323	Y220H	Y220S	Y220S-9301	Y220S-9323
data collection
space group	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
a (Å)	65.18	64.88	64.76	65.06	64.98	65.22
b (Å)	71.15	71.14	70.77	71.22	71.30	71.19
c (Å)	105.04	104.74	104.88	105.40	105.72	105.16
molecules/AU	2	2	2	2	2	2
resolution (Å)^a	29.5–1.24 (1.31–1.24)	47.9–1.53 (1.56–1.53)	47.8–1.44 (1.47–1.44)	29.6–1.50 (1.58–1.50)	29.6–1.40 (1.48–1.40)	48.1–1.80 (1.84–1.80)
unique reflections	135,992	72,947	86,307	78,532	96,281	45,643
completeness (%)^a	98.0 (96.2)	99.0 (97.7)	98.5 (97.7)	99.4 (99.4)	99.3 (99.4)	99.1 (99.9)
multiplicity^a	5.5 (5.5)	4.1 (3.9)	5.5 (5.6)	4.7 (4.6)	4.7 (4.7)	4.3 (4.4)
R_merge (%)^a	5.3 (58.2)	5.3 (63.6)	8.6 (63.5)	6.0 (52.9)	5.3 (48.4)	8.9 (54.1)
CC(1/2)^a	0.999 (0.887)	0.999 (0.798)	0.995 (0.888)	0.999 (0.875)	0.999 (0.895)	0.996 (0.873)
mean I/σ(I)^a	15.6 (3.1)	14.1 (2.5)	9.3 (2.4)	14.5 (2.9)	13.1 (3.0)	8.9 (2.5)
refinement
R_work (%)^b	15.1	14.3	15.2	14.7	15.1	19.0
R_free (%)^b	17.2	17.3	17.8	17.7	17.6	22.4
no. of atoms
protein^c	3171	3100	3131	3082	3117	3064
zinc	2	2	2	2	2	2
water	513	474	516	474	445	392
ligands	14	71	31	18	62	52
RMSD bonds (Å)	0.005	0.006	0.006	0.005	0.005	0.006
RMSD angles (deg)	0.8	0.8	0.8	0.8	0.8	0.8
mean B (Å²)	18.5	21.0	18.8	22.6	21.5	22.6
PDB entry	6SHZ	6SI0	6SI1	6SI2	6SI3	6SI4

Values in parentheses are for the highest resolution shell.

R_work and R_free = ∑||F_obs| – |F_calc||/∑|F_obs|, where R_free was calculated with 5% of the reflections chosen at random and not used in the refinement.

Number includes alternative conformations.