4UVR

Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based inhibitors targeting Trypanosoma cruzi CYP51

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	110
Detector technology	CCD
Collection date	2014-07-30
Detector	MARRESERCH
Spacegroup name	P 63 2 2
Unit cell lengths	128.115, 128.115, 117.781
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	110.950 - 2.480
R-factor	0.19479
Rwork	0.192
R-free	0.25250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c0c
RMSD bond length	0.014
RMSD bond angle	1.687
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	117.780	2.610
High resolution limit [Å]	2.480	2.480
Rmerge	0.220
Number of reflections	20811
<I/σ(I)>	11.5	1.8
Completeness [%]	100.0	100
Redundancy	15.2	15.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.6		0.1 M SODIUM ACETATE PH 5.6, 0.25 M AMMONIUM SULFATE, 25% PEG 3350