6FMO

Crystal structure of the substrate (obtusifoliol)-bound and ligand-free I105F mutant of sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.12713
Spacegroup name	P 31 1 2
Unit cell lengths	154.310, 154.310, 178.876
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	133.640 - 3.180
R-factor	0.26162
Rwork	0.260
R-free	0.29289
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ck8
RMSD bond length	0.002
RMSD bond angle	0.846
Data reduction software	HKL-2000
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	133.640	3.270
High resolution limit [Å]	3.180	3.180
Rmerge	0.061
Rpim		0.697
Number of reflections	38484	2990
<I/σ(I)>	14.6	1
Completeness [%]	99.3	99.6
Redundancy	6.2	6.4
CC(1/2)	0.386

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	290	Obtusifoliol, PEG 4000, potassium phosphate, sodium chloride