. 2019 Oct 21;11(19):2491–2504. doi: 10.4155/fmc-2019-0181

Table 2. . X-ray data collection and refinement statistics of p53-Y220C ligand structures.

Compound	PK9284	PK9318	PK9320	PK9324	PK9327	PK9328
Data collection
Space group	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
a (Å)	65.11	64.83	64.89	64.89	65.08	65.11
b (Å)	71.26	71.18	71.17	71.25	71.22	71.21
c (Å)	105.31	104.98	105.02	105.06	105.27	105.35
Molecules/AU	2	2	2	2	2	2
Resolution (Å)^†	29.6–1.55 (1.63–1.55)	29.5–1.32 (1.39–1.32)	29.5–1.24 (1.31–1.24)	29.5–1.40 (1.48–1.40)	29.6–1.25 (1.32–1.25)	29.6–1.32 (1.39–1.32)
Unique reflections	71,228	112,690	137,227	96,032	129,162	114,821
Completeness (%)^†	99.8 (99.0)	98.6 (97.1)	99.3 (98.3)	99.6 (99.9)	95.5 (93.0)	99.5 (99.3)
Multiplicity^†	4.4 (4.3)	5.5 (5.4)	4.6 (4.6)	4.7 (4.8)	5.3 (5.4)	5.1 (4.8)
R_merge (%)^†	3.6 (46.8)	6.9 (50.8)	3.8 (51.3)	5.0 (52.3)	5.4 (58.1)	4.9 (55.0)
Mean I/σ(I)^†	17.9 (2.9)	12.7 (3.2)	17.4 (3.3)	14.5 (2.9)	13.8 (2.8)	16.0 (3.3)
Wilson B value (Å²)	20.7	10.8	10.5	14.0	10.7	11.6
Refinement
R_work (%)^‡	18.0	14.2	15.0	14.9	15.1	14.9
R_free (%)^‡	20.0	16.1	16.6	17.0	17.1	17.1
No. of atoms
Protein^§	3072	3106	3112	3107	3104	3114
Zinc	2	2	2	2	2	2
Water	374	507	443	364	482	454
Ligands	38	71	60	52	48	54
RMSD bonds (Å)	0.006	0.004	0.005	0.005	0.005	0.005
RMSD angles (°)	0.8	0.8	0.8	0.8	0.8	0.8
Mean B (Å²)	27.0	19.0	18.0	22.0	20.2	20.0
PDB entry	6GGA	6GGB	6GGC	6GGD	6GGE	6GGF

^{^†}

Values in parentheses are for the highest resolution shell.

^{^‡}

R_work and R_free.#x00A0;= ∑||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.

PDB: Protein Data Bank; RMSD: Root-mean-square deviation.