6SDA

Bd2924 C10 acyl-coenzymeA bound form

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	2017-05-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97612
Spacegroup name	C 2 2 21
Unit cell lengths	126.266, 134.647, 133.179
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.052 - 1.870
R-factor	0.1626
Rwork	0.161
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.182
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	133.180	133.180	1.970
High resolution limit [Å]	1.869	5.910	1.870
Rmerge	0.073	0.041	0.766
Rmeas	0.076	0.043	0.802
Rpim	0.021	0.012	0.234
Total number of observations		38841	156658
Number of reflections	93777	3181	13589
<I/σ(I)>	19.3	49.6	2.5
Completeness [%]	100.0	100	100
Redundancy	13.1	12.2	11.5
CC(1/2)	0.999	0.999	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	289	0.1M MIB buffer (malonate, imidazole, boric acid) pH 6 25% PEG 1500