5CPN

Crystal structure of XenA from Pseudomonas putida in complex with an NADH mimic (mAc)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	84.370, 158.050, 57.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.370 - 1.800
R-factor	0.1838
Rwork	0.182
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h90
RMSD bond length	0.012
RMSD bond angle	1.363
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (dev_1977)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.370	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.145	1.639
Number of reflections	71667
<I/σ(I)>	8.9
Completeness [%]	100.0	100
Redundancy	7.8	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	294	0.2 M calcium acetate, 0.1 M sodium cacodylate buffer pH 6.5, 40% v/v PEG 300 (JCSG+ HT96 A10 Molecular Dimensions)