6CWA

CRYSTAL STRUCTURE PHGDH IN COMPLEX WITH NADH AND 3-PHOSPHOGLYCERATE AT 1.77 A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	43.110, 59.620, 63.480
Unit cell angles	89.64, 89.83, 79.36

Refinement procedure

Resolution	28.360 - 1.770
R-factor	0.193
Rwork	0.192
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g76
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_1702)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.360	1.820
High resolution limit [Å]	1.770	1.770
Rmerge	0.050	0.500
Number of reflections	58407
<I/σ(I)>	15.19	2.8
Completeness [%]	96.5	95.1
Redundancy	2.65

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	100 MM IMIDAZOLE PH 6.5, 20% PEG 3350, 100 MM MAGNESIUM CHLORIDE, 2M NACL, 1MM NADH; SOAK OVERNIGHT IN CRYSTALLIZATION SOLUTION PLUS 5 MM 3- PHOSPHOGLYCERATE; 20% EG CRYO, VAPOR DIFFUSION, TEMPERATURE 289K