6JZS

Structure of the Manganese Protoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan in complex with Pyridine

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	2019-01-30
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	58.715, 146.129, 62.481
Unit cell angles	90.00, 96.87, 90.00

Refinement procedure

Resolution	47.330 - 1.680
R-factor	0.1814
Rwork	0.180
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wsp
RMSD bond length	0.008
RMSD bond angle	2.228
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]	47.330	47.290	1.710
High resolution limit [Å]	1.680	9.200	1.680
Rmerge	0.120	0.069	1.427
Rmeas	0.130	0.076	1.580
Rpim	0.050	0.030	0.669
Number of reflections	118187	738	5670
<I/σ(I)>	8.1	22	1.1
Completeness [%]	99.7	98.1	97.3
Redundancy	6.6	5.9	5.4
CC(1/2)	0.996	0.995	0.527

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, 100 uM Pyridine