4JIQ

Crystal structure of glycerol trinitrate reductase NerA from Agrobacterium radiobacter in complex with 1-nitro-2-phenylpropene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	60.150, 69.980, 91.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.343 - 2.490
R-factor	0.2159
Rwork	0.213
R-free	0.26250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jic
RMSD bond length	0.003
RMSD bond angle	0.739
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.690	2.620
High resolution limit [Å]	2.490	2.490
Number of reflections	14125
Completeness [%]	99.8	99.8
Redundancy		3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6	293	0.2 M ammonium sulfate, 0.1 M BIS-TRIS, 25% w/v polyethylene glycol 3,350, pH 6.0, Microbatch, temperature 293K