7XB7

Phosphoglycerate mutase 1 complexed with a covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-11-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	40.276, 72.959, 167.956
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.560 - 2.200
R-factor	0.1711
Rwork	0.168
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gpi
Data scaling software	HKL-3000
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.171	0.087	0.807
Rmeas	0.178	0.091	0.843
Rpim	0.049	0.026	0.240
Total number of observations	332782
Number of reflections	26208	2844	2568
<I/σ(I)>	2.6
Completeness [%]	100.0	99.9	99.8
Redundancy	12.7	12.2	12.1
CC(1/2)		0.990	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	MES, pH 6.0, PEG3350