9XVS

Phosphoglycerate mutase 1 complexed with a novel scaffold inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97954
Spacegroup name	P 21 21 21
Unit cell lengths	82.807, 83.844, 103.263
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.960 - 2.080
R-factor	0.2069
Rwork	0.205
R-free	0.24040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gpi
RMSD bond length	0.008
RMSD bond angle	0.986
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	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.113	0.070	0.913
Rmeas	0.118	0.073	0.952
Rpim	0.033	0.021	0.265
Total number of observations	539769
Number of reflections	42958	4534	4229
<I/σ(I)>	5.1
Completeness [%]	99.7	99.3	99.8
Redundancy	12.6	12	12.2
CC(1/2)	0.994	0.998	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	100 mM MES 6.0, 8% PEG3350