8HKJ

Crystal structure of the CYP102A5 haem Domain isolated from Bacillus cereus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-09
Detector	RAYONIX MX225-HS
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	96.620, 126.060, 141.440
Unit cell angles	86.66, 79.47, 84.97

Refinement procedure

Resolution	19.960 - 2.800
R-factor	0.2404
Rwork	0.239
R-free	0.26960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ij2
RMSD bond length	0.006
RMSD bond angle	0.932
Data reduction software	iMOSFLM (7.2.0)
Data scaling software	Aimless (0.5.32)
Phasing software	MOLREP (11.6.02)
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.180	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.058	0.582
Rmeas	0.082	0.823
Rpim	0.058	0.582
Total number of observations	312136	15467
Number of reflections	157761	7830
<I/σ(I)>	5	1.1
Completeness [%]	98.1
Redundancy	2	2
CC(1/2)	0.995	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.95	293	70 mM MgCl2, 4.75% PEG8000, 50 mM Tris