6M2G

Sirohydrochlorin nickelochelatase CfbA in complex with cobalt-sirohydrochlorin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.60578
Spacegroup name	P 41
Unit cell lengths	69.180, 69.180, 81.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.920 - 2.800
R-factor	0.1866
Rwork	0.184
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xws
RMSD bond length	0.012
RMSD bond angle	2.346
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.920	48.920	2.900
High resolution limit [Å]	2.800	10.000	2.800
Rmerge	0.063	0.030	0.820
Rmeas	0.068	0.032	0.886
Total number of observations	129299
Number of reflections	9563	404	1856
<I/σ(I)>	20.28	51.21	2.56
Completeness [%]	99.9	99	100
Redundancy	6.934	7.349	7.052
CC(1/2)	0.999	0.999	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	0.1M ammonium sulfate, 0.3M Na-formate, 0.1M Na-acetate, 3% (w/v) gamma-PGA, 5% (w/v) PEG 3350