22RH

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	79.074, 83.250, 100.175
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.760 - 2.280
R-factor	0.1938
Rwork	0.192
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.962
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (("2.0_5936": ???))

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	0.102	0.051	0.971
Rmeas	0.106	0.054	1.014
Rpim	0.030	0.015	0.291
Total number of observations	384437
Number of reflections	31090	3310	3040
<I/σ(I)>	6
Completeness [%]	100.0	99.9	100
Redundancy	12.4	12.2	12
CC(1/2)	1.000	0.999	0.838

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	289.15	100 mM MES 6.0, 8% PEG3350