9LG2

Phosphoglycerate mutase 1 complexed with a covalent inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	41.226, 74.586, 172.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.510 - 2.020
R-factor	0.1883
Rwork	0.186
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.921
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.090
High resolution limit [Å]	2.020	4.350	2.020
Rmerge	0.216	0.104	0.865
Rmeas	0.235	0.113	0.942
Rpim	0.091	0.043	0.365
Total number of observations	230540
Number of reflections	35706	3858	3491
<I/σ(I)>	3.2
Completeness [%]	99.5	99.7	99.7
Redundancy	6.5	6.5	6.3
CC(1/2)	0.967	0.990	0.717

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.2 MAmmonium acetate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% w/v Polyethylene glycol 4,000