6JVC

Structure of the Cobalt Protoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	58.898, 148.247, 63.219
Unit cell angles	90.00, 98.02, 90.00

Refinement procedure

Resolution	47.870 - 1.750
R-factor	0.1874
Rwork	0.186
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wsp
RMSD bond length	0.011
RMSD bond angle	2.033
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (11.6.02)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.420	49.420	1.780
High resolution limit [Å]	1.750	9.590	1.750
Rmerge	0.116	0.049	1.529
Rmeas	0.126	0.053	1.651
Rpim	0.049	0.021	0.616
Number of reflections	107592	690	5354
<I/σ(I)>	8.9	25	1.2
Completeness [%]	99.8	99.4	100
Redundancy	6.7	6.4	7.1
CC(1/2)	0.995	0.996	0.506

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125 uM N-Abietoyl-L-Tryptophan