6M29

Sirohydrochlorin nickelochelatase CfbA in complex with Co2+ and formate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.60581
Spacegroup name	P 41
Unit cell lengths	68.360, 68.360, 82.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.340 - 2.900
R-factor	0.1998
Rwork	0.198
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xws
RMSD bond length	0.008
RMSD bond angle	1.683
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]	48.340	48.340	3.000
High resolution limit [Å]	2.900	10.000	2.900
Rmerge	0.074	0.034	0.930
Rmeas	0.084	0.040	1.053
Total number of observations	36522
Number of reflections	8427	216	823
<I/σ(I)>	11.13	26.47	1.34
Completeness [%]	99.2	97.7	100
Redundancy	4.334	3.986	4.543
CC(1/2)	0.998	0.996	0.658

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	0.1M ammonium sulfate, 0.3M Na-formate, 0.1M Tris, 3% (w/v) gamma-PGA, 5% (w/v) PEG 3350