6VA0

Crystal structure of glucose-6-phosphate dehydrogenase W509A mutant in complex with catalytic NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99999
Spacegroup name	P 41 21 2
Unit cell lengths	157.364, 157.364, 113.566
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.620 - 3.100
R-factor	0.2321
Rwork	0.232
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6a08
RMSD bond length	0.004
RMSD bond angle	0.802
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.620	47.620	3.290
High resolution limit [Å]	3.100	9.150	3.100
Rmerge	0.143	0.023	1.772
Rmeas	0.145	0.023	1.793
Total number of observations	1087829
Number of reflections	25692	1147	4187
<I/σ(I)>	34.75	161.69	2.59
Completeness [%]	97.2	99	99.8
Redundancy	42.341	35.745	44.627
CC(1/2)	1.000	1.000	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	MES, PEG4000, Magnesium chloride, AG1