7ZXC

H96D Mutant of Recombinant CODH-II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	112.700, 75.240, 71.220
Unit cell angles	90.00, 111.38, 90.00

Refinement procedure

Resolution	19.874 - 1.696
R-factor	0.165
Rwork	0.163
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b51
RMSD bond length	0.010
RMSD bond angle	1.439
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.874	1.720
High resolution limit [Å]	1.696	1.696
Rmerge	0.116	0.252
Rmeas	0.108	0.378
Number of reflections	61373	2047
<I/σ(I)>	11.07	0.54
Completeness [%]	98.5
Redundancy	4.02
CC(1/2)	0.998	0.381

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.15	0.1M Bis-Tris pH 6.5, PEG 3350 10-18%, Ammonium sulphate 0.18M