6X5K

Crystal structure of CODH/ACS with carbon monoxide bound to the A-cluster

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 1
Unit cell lengths	99.729, 137.383, 141.867
Unit cell angles	101.82, 109.08, 103.66

Refinement procedure

Resolution	49.630 - 2.470
R-factor	0.2049
Rwork	0.203
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mjg
RMSD bond length	0.002
RMSD bond angle	0.497
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.630	2.570
High resolution limit [Å]	2.470	2.470
Number of reflections	204543	14748
<I/σ(I)>	9.6
Completeness [%]	88.3
Redundancy	7.2
CC(1/2)	0.990	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PIPES, pH 6.5; magnesium acetate, glycerol, sodium dithionite, dithiothreitol, PEG 8000, sodium dodecanoyl sarcosine