3R9C

Crystal structure of Mycobacterium smegmatis CYP164A2 with Econazole bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 2 21 21
Unit cell lengths	38.790, 85.790, 121.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.160 - 2.140
R-factor	0.202
Rwork	0.200
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r9b
RMSD bond length	0.006
RMSD bond angle	0.931
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.160	40.637	2.260
High resolution limit [Å]	2.140	6.770	2.140
Rmerge		0.035	0.501
Rmeas		0.037	0.522
Rpim		0.010	0.143
Total number of observations		10379	35568
Number of reflections	22538
<I/σ(I)>	17.7	44.7	5.7
Completeness [%]	97.1	99.5	92.1
Redundancy	11.7	12.3	11.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	291	0.1 M Potassium thiocyanate, 30% w/v PEG 2000MME, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 291K