5BOK

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-24
Detector	ADSC QUANTUM 210
Wavelength(s)	0.873
Spacegroup name	I 4 2 2
Unit cell lengths	79.530, 79.530, 108.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	13.740 - 2.400
R-factor	0.2328
Rwork	0.231
R-free	0.26190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qpz
RMSD bond length	0.011
RMSD bond angle	1.344
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	d*TREK
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.270	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.063
Number of reflections	10628
<I/σ(I)>	17.28
Completeness [%]	99.9	99.3
Redundancy	8.6	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	200mM calcium chloride, 100mM HEPES pH 7.5, 25-28% PEG 400