7CZI

Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine

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)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	58.752, 128.591, 148.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.700 - 1.640
R-factor	0.1917
Rwork	0.190
R-free	0.21510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xa3
RMSD bond length	0.010
RMSD bond angle	1.654
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.700	48.700	1.670
High resolution limit [Å]	1.640	8.980	1.640
Rmerge	0.183	0.093	3.008
Rmeas	0.191	0.098	3.123
Rpim	0.052	0.029	0.837
Number of reflections	138691	984	6774
<I/σ(I)>	8.5	22.1	1.1
Completeness [%]	100.0	99.3	100
Redundancy	13.4	11.5	13.8
CC(1/2)	0.996	0.991	0.675

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 125 uM N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine