TABLE 3.

Statistics of X-ray crystallography data collection and structure refinement for P99–MPC-1

Parameter	Value
Data collection statistics
Space group	P22121
Unit cell parameters
a, b, c (Å)	61.160, 69.330, 76.850
α, β, γ (°)	90.00, 90.00, 90.00
Resolution range (Å)	69.33–1.80 (1.90–1.80)
No. of total reflections	209,165
No. of unique reflections	30,924
I/σ	16.1 (6.2)
Completeness (%)	99.8 (95.6)
Rmerge (%)	8.7 (29.2)
Refinement statistics
Resolution (Å)	76.85–1.8
Rcryst/Rfree (%)	21.3/23.3
RMSD bonds (Å)/angles(°)	0.008/1.211
No. of reflections
Working set	29,328
Test set	1,559
No. of:
Protein atoms	2,828
Ligand/ion atoms	22
Water molecules	142
Average B-factor (Å2)
Main chain	9.994
Side chain	13.692