7MGN

Crystal structure of F501H/H506E 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	2019-01-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	87.006, 60.111, 105.140
Unit cell angles	90.00, 100.52, 90.00

Refinement procedure

Resolution	37.660 - 1.800
R-factor	0.1431
Rwork	0.141
R-free	0.18880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c3c
RMSD bond length	0.007
RMSD bond angle	0.972
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19_4085)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.190	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.082	0.840
Rpim	0.037	0.422
Number of reflections	97751	4647
<I/σ(I)>	12.8	2.1
Completeness [%]	98.4	94.5
Redundancy	5.8	5.8
CC(1/2)	0.998	0.697

Crystallization Conditions

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