4J6B

The 2.2 A crystal structure of CYP154C5 from Nocardia farcinica in complex with pregnenolone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-08-09
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	103.120, 103.120, 217.830
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	82.630 - 2.200
R-factor	0.1581
Rwork	0.156
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB-entry 1GWI
RMSD bond length	0.010
RMSD bond angle	1.658
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.630	43.743	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.036	0.559
Total number of observations		8461	36636
Number of reflections	43848
<I/σ(I)>	10.5	14.6	3.3
Completeness [%]	100.0	99.7	100
Redundancy	5.9	6.1	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.3 M MgCHO2 , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K