4C9O

Structure of Cyanide and Camphor bound D259N mutant of CYP101D1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-30
Spacegroup name	P 64 2 2
Unit cell lengths	152.377, 152.377, 197.426
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.802 - 1.977
R-factor	0.1489
Rwork	0.147
R-free	0.18170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lxi
RMSD bond length	0.011
RMSD bond angle	1.373
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.090
High resolution limit [Å]	1.980	1.980
Rmerge	0.100	0.610
Number of reflections	94411
<I/σ(I)>	24	5.1
Completeness [%]	99.9	99.2
Redundancy	14.5	14.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.2		100MM TRIS, PH 8.2, 1.6M AMMONIUM SULPHATE