. 2012 Mar 22;134(15):6810–6818. doi: 10.1021/ja301056a

Table 2. X-ray Data Collection and Refinement Statistics of p53-Y220C:Ligand Complexes.

compound	3	4	9	11	12	13
Data Collection
Space Group	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
a (Å)	65.33	64.98	65.04	65.05	65.08	65.04
b (Å)	71.04	71.17	71.26	71.13	71.17	71.24
c (Å)	105.65	104.96	104.88	105.15	104.98	104.94
Molecules/AU	2	2	2	2	2	2
Resolution (Å)^a	42.4–1.70	35.4–1.52	35.4–1.60	35.5–1.45	35.4–1.50	29.6–1.42
Resolution (Å)^a	(1.79–1.70)	(1.60–1.52)	(1.69–1.60)	(1.53–1.45)	(1.58–1.50)	(1.50–1.42)
Unique reflections	54,754	73,697	64,327	84,513	79,145	91,185
Completeness (%)^a	99.8 (99.6)	97.8 (94.2)	99.0 (97.0)	97.3 (93.2)	99.9 (99.9)	98.7 (94.7)
Multiplicity^a	5.4 (5.4)	5.7 (5.5)	5.4 (5.3)	5.5 (5.7)	5.7 (5.5)	5.2 (4.7)
R_merge(%)^a,^b	10.0 (31.1)	7.7 (39.4)	7.8 (31.4)	7.2 (31.4)	6.7 (22.9)	5.0 (38.1)
<I/σ_I>^a	9.9 (4.3)	13.8 (4.1)	12.9 (4.4)	14.4 (5.0)	16.3 (6.7)	17.0 (3.8)
Wilson B value (Å²)	13.6	12.8	13.4	10.8	11.5	14.5
Refinement
No. of protein atoms^c	3124	3150	3160	3126	3137	3127
No. of water atoms	638	607	609	557	577	558
No. of zinc atoms	2	2	2	2	2	2
No. of ligand atoms	26	42	48	62	60	60
Overall B value (Å²)	17.9	16.2	16.8	13.6	14.2	16.8
R_cryst, (%)^d	16.3	17.3	17.6	19.4	16.8	18.0
R_free, (%)^d	19.3	19.7	19.3	21.6	18.7	19.5
rmsd bonds (Å)	0.007	0.006	0.005	0.006	0.006	0.006
rmsd angles (°)	1.0	1.1	1.0	1.1	1.1	1.1
PDB code	4AGL	4AGM	4AGN	4AGO	4AGP	4AGQ

Values in parentheses are for the highest-resolution shell.

R_merge = ∑(I_h,i – <I_h>)/∑I_h,i.

Number includes alternative conformations.

R_cryst and R_free = ∑||F_obs| – |F_calc||/∑|F_obs| where R_free was calculated over 5% of the amplitudes chosen at random and not used in the refinement.