5UE6

Structure of nitrite reductase AniA from Neisseria gonorrhoeae, space group I4122

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	2015-08-18
Detector	RAYONIX MX300HE
Wavelength(s)	1.0000
Spacegroup name	I 41 2 2
Unit cell lengths	177.340, 177.340, 449.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.684 - 2.350
R-factor	0.2374
Rwork	0.236
R-free	0.25880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tb7
RMSD bond length	0.003
RMSD bond angle	0.638
Data reduction software	XDS (VERSION May 1, 2016 BUILT=20160617)
Data scaling software	XSCALE (VERSION May 1, 2016 BUILT=20160617)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX ((dev_2481))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.684	83.684	2.410
High resolution limit [Å]	2.350	10.510	2.350
Rmerge	0.179	0.041	1.050
Rmeas	0.205	0.048	1.211
Total number of observations	522213
Number of reflections	125421	1389	9020
<I/σ(I)>	5.81	15.86	1.77
Completeness [%]	84.8	74.5	83.3
Redundancy	4.164	4.112	3.912
CC(1/2)	0.990	0.996	0.754

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.2M sodium thiocyanate, 20% PEG3350