5N6C

Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with NAD and L-Tartrate

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	2014-05-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.92
Spacegroup name	P 1 21 1
Unit cell lengths	43.523, 109.719, 66.923
Unit cell angles	90.00, 94.40, 90.00

Refinement procedure

Resolution	66.730 - 2.300
R-factor	0.2148
Rwork	0.213
R-free	0.25480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g76
RMSD bond length	0.024
RMSD bond angle	2.217
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.730	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.083	0.627
Rpim	0.048	0.511
Number of reflections	27448	2660
<I/σ(I)>	2.2	2.2
Completeness [%]	98.6	98.5
Redundancy	3.88	3.85
CC(1/2)	0.998	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.1 M Tris, pH 8.5 0.2 M MgCl2 hexahydrate 20 % (w/v) PEG 3350