6M27

Sirohydrochlorin nickelochelatase CfbA in complex with Ni2+

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)	1.48644
Spacegroup name	P 41
Unit cell lengths	68.210, 68.210, 81.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.470 - 2.600
R-factor	0.1939
Rwork	0.192
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xws
RMSD bond length	0.011
RMSD bond angle	2.432
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]	41.470	41.470	2.700
High resolution limit [Å]	2.600	10.000	2.600
Rmerge	0.085	0.045	0.989
Rmeas	0.089	0.048	1.045
Total number of observations	222269
Number of reflections	11541	392	2446
<I/σ(I)>	18.26	37.13	3.06
Completeness [%]	100.0	99	100
Redundancy	9.86	9.737	9.957
CC(1/2)	0.999	0.997	0.765

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