6K24

Structure of the Rhodium Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-11
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.000000
Spacegroup name	P 1 21 1
Unit cell lengths	59.082, 149.182, 65.213
Unit cell angles	90.00, 99.76, 90.00

Refinement procedure

Resolution	48.740 - 2.100
R-factor	0.2107
Rwork	0.208
R-free	0.25630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wsp
RMSD bond length	0.007
RMSD bond angle	1.507
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (11.6.04)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.740	48.690	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.103	0.070	1.091
Rmeas	0.112	0.079	1.184
Rpim	0.043	0.034	0.453
Number of reflections	60178	745	4755
<I/σ(I)>	10.9	23.2	2
Completeness [%]	92.9	99.2	99.2
Redundancy	6.7	5.4	6.6
CC(1/2)	0.993	0.975	0.698

Crystallization Conditions

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