7MGO

Crystal structure of F501H variant of 2-ketopropyl coenzyme M oxidoreductase/carboxylase (2-KPCC) from Xanthobacter autotrophicus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9884
Spacegroup name	P 1 21 1
Unit cell lengths	87.093, 60.209, 104.978
Unit cell angles	90.00, 100.47, 90.00

Refinement procedure

Resolution	39.190 - 1.850
R-factor	0.1731
Rwork	0.172
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c3c
RMSD bond length	0.013
RMSD bond angle	1.264
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.19_4085)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.190	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.057	0.705
Rmeas	0.066	0.848
Rpim	0.033	0.461
Number of reflections	87767	10655
<I/σ(I)>	13.2
Completeness [%]	95.9
Redundancy	3.9
CC(1/2)	0.999	0.685

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	294	0.17 M ammonium acetate, 0.085 M trisodium citrate pH 5.6, 27% PEG 4,000, and 15% glycerol