3QPS

Crystal structures of CmeR-bile acid complexes from Campylobacter jejuni

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-02
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	P 21 21 2
Unit cell lengths	93.955, 37.370, 57.792
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.381 - 2.351
R-factor	0.2038
Rwork	0.201
R-free	0.26330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qco
RMSD bond length	0.009
RMSD bond angle	1.377
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.430
High resolution limit [Å]	2.350	5.060	2.350
Rmerge	0.063	0.027	0.421
Number of reflections	16126
<I/σ(I)>	11
Completeness [%]	98.4	95.5	99.2
Redundancy	3.2	3.3	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	298	30 % PEG 3350, 0.1 M Tris, pH 8.0, 0.16M MgCl2, VAPOR DIFFUSION, temperature 298K