6Z34

CymD monoaromatic hydrocarbon channel

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	78.890, 87.580, 132.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.790 - 2.270
R-factor	0.2154
Rwork	0.212
R-free	0.27130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3brz
RMSD bond length	0.008
RMSD bond angle	1.073
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.800	2.310
High resolution limit [Å]	2.270	2.270
Rpim	0.031	0.590
Number of reflections	21321	893
<I/σ(I)>	15	1.1
Completeness [%]	98.6	84.9
Redundancy	6.8	4.7
CC(1/2)	0.998	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M bicine/Trizma base pH 8.5, 0.02M mixed monosaccharides, 10-15% PEG 1000/10-15% PEG 3350/12.5% MPD