5XBP

Oxygenase component of 3-nitrotoluene dioxygenase from Diaphorobacter sp. strain DS2

Replaces:  5BRC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-20
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.976
Spacegroup name	P 31 2 1
Unit cell lengths	178.804, 178.804, 242.323
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.711 - 2.900
R-factor	0.2415
Rwork	0.241
R-free	0.28390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ndo
RMSD bond length	0.011
RMSD bond angle	1.306
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.711	2.950
High resolution limit [Å]	2.900	2.900
Rmerge	0.170	1.346
Rpim	0.113	1.043
Number of reflections	95735	4714
<I/σ(I)>	7.4
Completeness [%]	96.8	96.6
Redundancy	5.2	3.4
CC(1/2)	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2M sodium citrate tribasic, 18-20% PEG 3350