6M25

Sirohydrochlorin nickelochelatase CfbA in P41 space group

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	2019-02-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 41
Unit cell lengths	68.550, 68.550, 82.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.550 - 2.500
R-factor	0.2099
Rwork	0.208
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xws
RMSD bond length	0.007
RMSD bond angle	1.738
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.550	82.410	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge		0.172	0.774
Rmeas	0.248	0.179	0.812
Rpim	0.071	0.051	0.244
Total number of observations	156207	5411	21187
Number of reflections	13290	452	1930
<I/σ(I)>	6.9	11	2.8
Completeness [%]	100.0	100	100
Redundancy	11.8	12	11

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