22RB

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 BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	82.542, 83.890, 104.081
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.480 - 1.750
R-factor	0.1874
Rwork	0.186
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.904
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	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.094	0.054	0.946
Rmeas	0.097	0.056	0.984
Rpim	0.027	0.016	0.269
Total number of observations	945288
Number of reflections	72865	7654	7151
<I/σ(I)>	4.9
Completeness [%]	100.0	99.9	100
Redundancy	13	12.4	12.9
CC(1/2)	0.997	0.998	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	289.15	1 mM MES 6.0, 8% PEG 3350