7XDM

ChCODH2 A559W mutant in anaerobic condition

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9794
Spacegroup name	C 1 2 1
Unit cell lengths	111.483, 75.803, 71.384
Unit cell angles	90.00, 111.48, 90.00

Refinement procedure

Resolution	40.830 - 1.740
R-factor	0.1658
Rwork	0.164
R-free	0.19150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1su7
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.770
High resolution limit [Å]	1.740	4.720	1.740
Rmerge	0.071	0.040	0.588
Rmeas	0.077	0.044	0.637
Rpim	0.029	0.016	0.243
Total number of observations	384668
Number of reflections	56045	2892	2781
<I/σ(I)>	5.1
Completeness [%]	98.4	98.7	98.4
Redundancy	6.9	6.8	6.6
CC(1/2)		0.999	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295.15	0.1 M HEPES/NaOH pH 7.5, 200 mM MgCl2, 25% (w/v) polyethylene glycol 3350