6M2F

Sirohydrochlorin nickelochelatase CfbA in complex with nickel-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)	1.48539
Spacegroup name	P 41
Unit cell lengths	68.240, 68.240, 82.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.250 - 2.400
R-factor	0.1911
Rwork	0.190
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xws
RMSD bond length	0.013
RMSD bond angle	2.732
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]	48.250	48.250	2.500
High resolution limit [Å]	2.400	10.000	2.400
Rmerge	0.064	0.049	0.733
Rmeas	0.070	0.053	0.791
Total number of observations	198167
Number of reflections	14774	399	3334
<I/σ(I)>	14.81	28.41	2.71
Completeness [%]	100.0	99.3	100
Redundancy	6.854	6.89	7.15
CC(1/2)	0.999	0.998	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	0.3M Na-malonate, 0.1M Tris, 8% (w/v) gamma-PGA