5HWQ

MvaS in complex with acetoacetyl coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 61 2 2
Unit cell lengths	73.514, 73.514, 277.552
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.911 - 1.500
R-factor	0.1422
Rwork	0.141
R-free	0.16750
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.898
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.910	46.910	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.103	0.040	1.018
Rmeas	0.107	0.041	1.053
Rpim	0.025	0.010	0.260
Total number of observations	1280707	9840	55634
Number of reflections	72387
<I/σ(I)>	18	49.5	2.6
Completeness [%]	100.0	99.5	100
Redundancy	17.7	16.8	16
CC(1/2)	0.999	0.999	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1 M Li2SO4, 0.1 M trisodium-citrate, 0.5 M (NH4)2SO4