6A18

Crystal structure of CYP90B1 in complex with 1,6-hexandiol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	90
Detector technology	PIXEL
Collection date	2016-07-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	146.715, 146.715, 64.605
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.024 - 2.480
R-factor	0.1843
Rwork	0.183
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6a16
RMSD bond length	0.005
RMSD bond angle	0.770
Data reduction software	XDS ((1.11.1_2575: ???))
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.024	2.569
High resolution limit [Å]	2.480	2.480
Rmerge	0.100	1.037
Rmeas	0.116	1.206
Number of reflections	28328	2805
<I/σ(I)>	10.45	1.49
Completeness [%]	99.8	99.93
Redundancy	3.8	3.8
CC(1/2)	0.994	0.492

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.12 M potassium chloride, 0.08 M sodium chloride, 0.05 M sodium cacodylate (pH6.5), 2%(w/v) 1,6-hexandiol