4AB4

Structure of Xenobiotic Reductase B from Pseudomonas putida in complex with TNT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-01
Detector	ADSC QUANTUM 210
Spacegroup name	P 21 21 21
Unit cell lengths	67.010, 104.870, 106.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.172 - 1.500
R-factor	0.1614
Rwork	0.160
R-free	0.18410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2r14
RMSD bond length	0.008
RMSD bond angle	1.227
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.400	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.100	0.360
Number of reflections	111101
<I/σ(I)>	13.8	5
Completeness [%]	92.6	90.2
Redundancy	7	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1