9XWT

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	79.273, 83.114, 100.107
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.770 - 2.280
R-factor	0.1989
Rwork	0.196
R-free	0.24940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gpi
RMSD bond length	0.008
RMSD bond angle	0.951
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	2.360
High resolution limit [Å]	2.280	4.910	2.280
Rmerge	0.084	0.048	0.997
Rmeas	0.088	0.051	1.041
Rpim	0.025	0.014	0.294
Number of reflections	29910	3267	2973
<I/σ(I)>	6.7
Completeness [%]	97.0	99.3	98.4
Redundancy	12.1	12.3	11.8
CC(1/2)		0.999	0.829

Crystallization Conditions

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