6P4E

Leishmania mexicana CPB in complex with an aza-nitrile inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I23
Synchrotron site	Diamond
Beamline	I23
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 63
Unit cell lengths	82.636, 82.636, 134.846
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	71.560 - 1.350
R-factor	0.1911
Rwork	0.190
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kku
RMSD bond length	0.008
RMSD bond angle	1.141
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.560	1.398
High resolution limit [Å]	1.350	1.350
Rmerge	0.239
Number of reflections	112897	10475
<I/σ(I)>	6.4	1.6
Completeness [%]	99.0	90.5
Redundancy	8.7	4.4
CC(1/2)	0.962	0.450

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	Tris 0.1M pH8, MPD 65%