6JLV

Near-Atomic Resolution Structure of the 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)	0.8000
Spacegroup name	P 1 21 1
Unit cell lengths	58.964, 148.732, 63.910
Unit cell angles	90.00, 98.38, 90.00

Refinement procedure

Resolution	48.220 - 1.220
R-factor	0.135
Rwork	0.134
R-free	0.15600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wsp
RMSD bond length	0.008
RMSD bond angle	1.513
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	MOLREP (11.6.02)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.220	1.240
High resolution limit [Å]	1.220	1.220
Rmerge	0.059	1.844
Number of reflections	321634
<I/σ(I)>	13.1	1
Completeness [%]	99.9	100
Redundancy	6.9	6.9

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