4JBT

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-07-11
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	102.800, 102.800, 217.520
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.400 - 2.200
R-factor	0.1867
Rwork	0.183
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.256
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]	82.393	51.400	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.035	0.339
Total number of observations		3470	11875
Number of reflections	40488
<I/σ(I)>	7.6	16	2.4
Completeness [%]	93.0	93.9	82.8
Redundancy	2.4	2.7	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.2 M MgCHO2 in the reservoir, condition mixed 1:1 from protein stock and reservoir, cocrystallisation with steroid , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K