6XUH

Crystal structure of human phosphoglucose isomerase in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-24
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9801
Spacegroup name	P 43
Unit cell lengths	96.110, 96.110, 271.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.320 - 2.380
R-factor	0.2661
Rwork	0.263
R-free	0.31690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iat
RMSD bond length	0.010
RMSD bond angle	1.437
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.320	2.520
High resolution limit [Å]	2.380	2.380
Rmeas	0.119	0.974
Number of reflections	97562	15379
<I/σ(I)>	8.12
Completeness [%]	99.2
Redundancy	3.48
CC(1/2)	0.995	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	294	PEG 4000, magnesium chloride, TRIS-HCl