4GMG

NADP+ bound structure of a Thiazolinyl Imine Reductase from Yersinia enterocolitica (Irp3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-28
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97944
Spacegroup name	P 21 21 21
Unit cell lengths	83.415, 93.817, 181.987
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.890 - 2.310
R-factor	0.20017
Rwork	0.197
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.926
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.890	2.430
High resolution limit [Å]	2.310	2.310
Number of reflections	63447
<I/σ(I)>	11.2	3.2
Completeness [%]	99.6	98.5
Redundancy	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.1 M Tris-HCl pH 8.0, 13% PEG 3350 (w/v), 0.11 M magnesium formate, VAPOR DIFFUSION, HANGING DROP, temperature 298K