Table 4.

Data collection and refinement statistics for CALP co-crystals with P⁻⁵-substituted iCAL36 peptides.

	A-iCAL36	L-iCAL36	V-iCAL36	H-iCAL36	F-iCAL36	Y-iCAL36
Data Collection
Space Group	P 21 21 21	P 21 21 21	P 21 21 21	P 21 21 21	P 21 21 21	P 21 21 21
Unit cell dimensions
a,b,c (Å)	36.7,47.8,97.6	36.2,47.6,97.3	36.7,47.9,97.8	36.2,47.8,98.1	36.2,48.1,97.6	36.2,47.8,97.5
α,β, γ (°)	90,90,90	90,90,90	90,90,90	90,90,90	90,90,90	90,90,90
Resolutiona (Å)	18.5–1.14 (1.19–1.14)	34.0–1.2 (1.24–1.2)	19.7–1.46 (1.54–1.46)	19.5–1.47 (1.58–1.47)	19.6–1.2 (1.26–1.2)	18.5–1.09 (1.15–1.09)
Rsymb (%)	11.6 (39.3)	6.3 (51.5)	6.8 (50.4)	9.3 (50.6)	8.4 (47.1)	7.5 (34.5)
I/σI	10.14 (3.99)	20.98 (4.24)	16.71 (3.05)	21.17 (6.39)	13.28 (3.86)	15.57 (4.98)
Completeness (%)	99.4 (99.9)	99.9 (99.9)	98.1 (88.7)	98.3 (97.2)	98.3 (95.7)	98.2 (92.4)
Refinement
Total # of reflections	63,011	53,398	30,171	28,702	53,211	70,084
Reflections in the test set	3,144	2,674	1,516	1,446	2,658	3,525
Rworkd/Rfreee	18.5/19.5	18.9/20.1	17.9/19.5	18.0/20.7	18.5/18.8	18.2/18.8
Number of atoms:
Protein	1502	1483	1472	1428	1522	1520
Water	236	230	180	170	227	220
Ramachandran plotf (%)	94.8/3.4/0/0	96.6/3.4/0/0	97.3/2.7/0/0	96.6/3.4/0/0	97.4/2.6/0/0	97.3/2.7/0/0
Bav (Å2)
Protein	12.35	12.27	14.85	9.77	12.20	11.95
Solvent	25.17	23.39	27.11	21.72	24.24	23.52
Bond length RMSD (Å)	0.005	0.006	0.006	0.006	0.006	0.007
Bond angle RMSD (°)	1.108	1.102	1. 043	1.063	1.107	1.073

^aValues in parentheses are for data in the highest-resolution shell.

^bR_sym = Σ_hΣ_i |I(h) − I_i(h)| / Σ_hΣ_i I_i(h), where I_i(h) and I(h) values are the i-th and mean measurements of the intensity of reflection h.

^cSigAno = |F(+) − F(−)| / σ

^dR_work = Σ ||F_obs|_h − |F_calc|| _h / Σ |F_obs| _h, h∈ {working set}

^eR_free is calculated as R_work for the reflections h∈ {test set}

^fCore/allowed/generously allowed/disallowed