5CPM

XenA from Pseudomonas putida in complex with NADPH4.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-01-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99
Spacegroup name	P 2 21 21
Unit cell lengths	57.368, 83.991, 157.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.160 - 1.500
R-factor	0.1559
Rwork	0.154
R-free	0.19350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h90
RMSD bond length	0.006
RMSD bond angle	1.027
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]	74.160	1.554
High resolution limit [Å]	1.500	1.500
Rmerge	0.151	1.251
Number of reflections	122500
<I/σ(I)>	6.48	1.92
Completeness [%]	99.0	99
Redundancy	6.4	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	294	NADPH4 complex was grown from 0.06 M (magnesium chloride, calcium chloride), 0.1 M (Tris (base), Bicine) buffer system pH 8.5, 30 % v/v GOL P4K (60% v/v Glycerol: PEG 4K) (Morpheus HT96 A11 Molecular Dimensions)