7AO7

Structure of CYP153A from Polaromonas sp. in complex with octan-1-ol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	120
Detector technology	PIXEL
Collection date	2017-05-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	72.503, 116.194, 288.309
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.170 - 2.550
R-factor	0.2072
Rwork	0.205
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ant
RMSD bond length	0.009
RMSD bond angle	1.589
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.170	2.600
High resolution limit [Å]	2.550	2.550
Rmerge	0.140	0.960
Rpim	0.080	0.620
Number of reflections	80491	4553
<I/σ(I)>	10.4	2.2
Completeness [%]	100.0	100
Redundancy	6.7
CC(1/2)	1.000	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1 M Bis-Tris pH 6.5, 25% (w/v) PEG 3350