3L68

Xenobiotic Reductase A - C25S variant with coumarin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Detector	RAYONIX MX-225
Wavelength(s)	0.92
Spacegroup name	I 2 2 2
Unit cell lengths	58.329, 83.556, 156.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.194 - 1.750
R-factor	0.1812
Rwork	0.180
R-free	0.21210
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3l67
RMSD bond length	0.006
RMSD bond angle	0.977
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall
Low resolution limit [Å]	33.194
High resolution limit [Å]	1.750
Number of reflections	36914
Completeness [%]	94.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	1.5M Ammonium sulfate, 100mM Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K