5OFW

Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-Chloro-4-fluorobenzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.917
Spacegroup name	P 1
Unit cell lengths	43.386, 45.835, 55.996
Unit cell angles	97.58, 111.01, 106.01

Refinement procedure

Resolution	50.500 - 1.500
R-factor	0.17841
Rwork	0.175
R-free	0.24184
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	2.067
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.500	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.056	0.417
Rpim	0.050	0.383
Number of reflections	51690	2562
<I/σ(I)>	5.9	1.7
Completeness [%]	86.8	86.8
Redundancy	2.16	2.13
CC(1/2)	0.980	0.645

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.1 M PCTP pH 7, 23-25 % PEG 1500