6M2H

A reaction intermediate of sirohydrochlorin nickelochelatase CfbA in complex with Ni2+ and 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)	1.485766
Spacegroup name	P 41
Unit cell lengths	68.880, 68.880, 83.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.710 - 3.100
R-factor	0.1732
Rwork	0.171
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xws
RMSD bond length	0.007
RMSD bond angle	1.970
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.710	48.710	3.200
High resolution limit [Å]	3.100	10.000	3.100
Rmerge	0.117	0.061	0.931
Rmeas	0.122	0.064	0.967
Total number of observations	91166
Number of reflections	7105	222	653
<I/σ(I)>	16.3	35.23	3.01
Completeness [%]	99.7	99.1	100
Redundancy	12.831	11.545	13.761
CC(1/2)	0.998	0.997	0.830

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