7PJI

Crystal structure of Pseudomonas aeruginosa guaB (IMP dehydrogenase) bound to ATP and GDP at 1.65A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	1.000008
Spacegroup name	I 4
Unit cell lengths	120.947, 120.947, 145.487
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.700 - 1.650
R-factor	0.1734
Rwork	0.172
R-free	0.19530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4avf
RMSD bond length	0.007
RMSD bond angle	1.046
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (dev_3689)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.700	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.090	1.760
Rmeas	0.094	1.827
Rpim	0.025	0.489
Number of reflections	84861	4228
<I/σ(I)>	13.18	0.39
Completeness [%]	67.8	7.09
Redundancy	13.9	13.8
CC(1/2)	0.999	0.287

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	Condition D11 of the commercial screening Morpheus (Gorrec, 2009): 0.02M Sodium formate; 0.02M Ammonium acetate; 0.02M Sodium citrate tribasic dihydrate; 0.02M Potassium sodium tartrate tetrahydrate; 0.02M Sodium oxamate, 12.5% v/v MPD; 12.5% PEG 1000; 12.5% w/v PEG 3350 in 0.1M of the buffer system Tris (base), bicine, pH 8.5