4J6C

The 1.9 A crystal structure of CYP154C5 from Nocardia farcinica in complex with progesterone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-08-07
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	102.999, 102.999, 217.860
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	82.550 - 1.900
R-factor	0.1942
Rwork	0.192
R-free	0.23840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	preliminary solved structure of PDB-entry 4J6B
RMSD bond length	0.013
RMSD bond angle	1.607
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]	82.550	42.008	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.034	0.382
Total number of observations		13139	56486
Number of reflections	67934
<I/σ(I)>	10.9	15.4	4.1
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	0.2 M MgCHO2 , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K