22TN

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 BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-01
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	82.915, 83.817, 103.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.950 - 2.030
R-factor	0.1928
Rwork	0.191
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.906
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.250	2.140
High resolution limit [Å]	2.030	2.030
Rmerge	0.079	0.966
Rmeas	0.083	1.003
Rpim	0.023	0.268
Total number of observations	628245	95410
Number of reflections	47824	6888
<I/σ(I)>	18.4	2.7
Completeness [%]	100.0
Redundancy	13.1	13.9
CC(1/2)	0.999	0.907

Crystallization Conditions

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