4J6D

The 2.4 A crystal structure of CYP154C5 from Nocardia farcinica in complex with testosterone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-07-28
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	102.990, 102.990, 218.420
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	82.570 - 2.400
R-factor	0.1839
Rwork	0.180
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	preliminary solved structure of PDB-entry 4J6B
RMSD bond length	0.011
RMSD bond angle	1.415
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]	82.573	46.570	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge		0.037	0.391
Total number of observations		3857	16043
Number of reflections	33703
<I/σ(I)>	5.9	15.3	2.9
Completeness [%]	99.8	98.4	99.1
Redundancy	3.4	3.6	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	0.3 M MgCHO2 in the reservoir, condition mixed 1:1 from protein stock and reservoir, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K