3TKT

Crystal structure of CYP108D1 from Novosphingobium aromaticivorans DSM12444

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-10-03
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	H 3 2
Unit cell lengths	93.979, 93.979, 299.366
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.18935
Rwork	0.187
R-free	0.23424
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 1CPT
RMSD bond length	0.017
RMSD bond angle	1.743
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0044)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.083	0.401
Number of reflections	26332
<I/σ(I)>	24.3	4.5
Completeness [%]	100.0	100
Redundancy	7.3	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	291	0.2M lithium sulfate, 0.1M Tris, 27% PEG 4000, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 291K