6E2A

Crystal structure of NADH:quinone reductase PA1024 from Pseudomonas aeruginosa PAO1 in complex with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	93.380, 93.380, 80.760
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.435 - 2.200
R-factor	0.1583
Rwork	0.156
R-free	0.20260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gjl
RMSD bond length	0.007
RMSD bond angle	0.829
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.760	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.137	0.952
Number of reflections	21045	1789
<I/σ(I)>	9.6	2.3
Completeness [%]	99.9	100
Redundancy	6.3	6.4
CC(1/2)	0.995	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	297	0.1 M HEPES at pH 7.0, 4% (v/v) tacsimate at pH 7.0, and 15% (w/v) poly-ethylene glycol methyl ether 5000