4U9Q

Crystal structure of NqrA in spacegroup P21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	56.183, 81.703, 85.065
Unit cell angles	90.00, 92.71, 90.00

Refinement procedure

Resolution	37.693 - 2.100
R-factor	0.2026
Rwork	0.201
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u9o
RMSD bond length	0.003
RMSD bond angle	0.756
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.000		2.200
High resolution limit [Å]	2.100	10.000	2.100
Rmerge	0.128	0.034	1.351
Rmeas	0.147	0.039	1.547
Total number of observations	187588
Number of reflections	44861	433	5811
<I/σ(I)>	8.02	27.15	1.2
Completeness [%]	99.9	97.1	99.9
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1 M HEPES NaOH pH 7.5, 25% PEG 3350, 0.2 M NaCl