3R6W

paAzoR1 binding to nitrofurazone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97960
Spacegroup name	P 31 2 1
Unit cell lengths	82.202, 82.202, 108.462
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.146 - 2.085
R-factor	0.1629
Rwork	0.161
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v9c
RMSD bond length	0.007
RMSD bond angle	0.983
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (dev_694)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.146	27.146	2.140
High resolution limit [Å]	2.085	9.320	2.085
Rmerge		0.013	0.766
Total number of observations		1501	9272
Number of reflections	25761
<I/σ(I)>	18.9	40.6	1
Completeness [%]	99.6	96.3	95.3
Redundancy	5.4	4.6	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	298	1.6 M ammonium sulphate, 0.1 M HEPES, pH 7.5, vapor diffusion, temperature 298K