6B2U

Crystal structure of Xanthomonas campestris OleA H285N with Cerulenin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-19
Detector	PSI PILATUS 6M
Wavelength(s)	1.03322
Spacegroup name	P 32 2 1
Unit cell lengths	90.516, 90.516, 69.793
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.510 - 2.040
R-factor	0.1812
Rwork	0.179
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s21
RMSD bond length	0.011
RMSD bond angle	1.288
Data reduction software	XDS
Data scaling software	Aimless (0.5.14)
Phasing software	PHASER (2.7.0)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.510	29.510	2.090
High resolution limit [Å]	2.040	9.110	2.040
Rmerge	0.061	0.026	0.773
Rmeas	0.064	0.028	0.818
Rpim	0.020	0.009	0.264
Number of reflections	20876	264	1471
<I/σ(I)>	24.2
Completeness [%]	99.0	96.7	95.5
Redundancy	9.8	8.5	9
CC(1/2)	0.999	0.999	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	292	15% PEG 4000, 105 MM MANGANESE CHLORIDE, 100 MM MES PH 6.0