5UQ9

Crystal structure of 6-phosphogluconate dehydrogenase with ((4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl dihydrogen phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-28
Detector	ADSC QUANTUM 315
Wavelength(s)	1.11587
Spacegroup name	P 1 21 1
Unit cell lengths	87.311, 164.930, 133.199
Unit cell angles	90.00, 91.43, 90.00

Refinement procedure

Resolution	87.283 - 3.000
R-factor	0.2198
Rwork	0.217
R-free	0.27170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jkv
RMSD bond length	0.002
RMSD bond angle	0.419
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.56)
Refinement software	PHENIX (1.10.1.2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.283	87.280	3.060
High resolution limit [Å]	3.000	15.000	3.000
Rmerge	0.122	0.045	0.886
Rmeas	0.144	0.053	1.045
Rpim	0.076	0.028	0.549
Number of reflections	75282
<I/σ(I)>	8.7
Completeness [%]	99.9	97.4	99.9
Redundancy	3.5	3.6	3.6
CC(1/2)	0.993	0.994	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	13% (w/v) PEG 3350, 10.0% (v/v) ethylene glycol