5TB7

Structure of nitrite reductase AniA from Neisseria gonorrhoeae, space group P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-23
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	76.230, 129.100, 136.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.580 - 1.900
R-factor	0.1566
Rwork	0.155
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kbv
RMSD bond length	0.010
RMSD bond angle	1.006
Data reduction software	XDS (November 3, 2014)
Data scaling software	XSCALE (November 3, 2014 BUILT=20141118)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (dev_2481)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.580		1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.090	0.048	1.038
Number of reflections	105957
<I/σ(I)>	11.67	30.06	1.86
Completeness [%]	99.2	93.1	100
Redundancy	6.2		6.3
CC(1/2)	0.998	0.997	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1M TRIS-HCL pH 8.5, 2.0M ammonium dihydrogen phosphate