7SEH

Glucose-6-phosphate 1-dehydrogenase (K403QdLtL)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	74.640, 87.860, 160.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.990 - 2.900
R-factor	0.2106
Rwork	0.206
R-free	0.30180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6va7
RMSD bond length	0.005
RMSD bond angle	1.489
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.990	38.990	2.980
High resolution limit [Å]	2.900	12.970	2.900
Rmerge	0.199	0.031	2.866
Rmeas	0.208	0.033	2.978
Total number of observations	314920
Number of reflections	24109	309	1762
<I/σ(I)>	13.71	57.77	1.51
Completeness [%]	99.9	95.7	100
Redundancy	13.062	10.417	13.581
CC(1/2)	0.999	0.999	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	295	2,2'-disulfanediylbis(N-(2-(1H-indol-3-yl)ethyl)ethan-1-amine), NADP+, MES, PEG4000, MgCl2