6M2E

Sirohydrochlorin nickelochelatase CfbA in complex with 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)	1.606990
Spacegroup name	P 41
Unit cell lengths	69.140, 69.140, 81.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.890 - 2.600
R-factor	0.1945
Rwork	0.193
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xws
RMSD bond length	0.008
RMSD bond angle	2.131
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]	48.890	48.890	2.700
High resolution limit [Å]	2.600	10.000	2.600
Rmerge	0.059	0.050	0.945
Rmeas	0.061	0.052	0.983
Total number of observations	162601
Number of reflections	11899	219	1261
<I/σ(I)>	25.66	58.22	3.01
Completeness [%]	100.0	99.1	100
Redundancy	13.665	13.247	13.361
CC(1/2)	0.999	0.998	0.840

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