6SII

T. brucei FPPS in complex with 1-((1H-indol-3-yl)methyl)-N-(3-chlorobenzyl)piperidin-4-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000020
Spacegroup name	P 61 2 2
Unit cell lengths	61.631, 61.631, 342.247
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	57.040 - 2.330
R-factor	0.252
Rwork	0.250
R-free	0.27600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 4ryp
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	XDS (20180126)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.2)
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.041	2.366
High resolution limit [Å]	2.326	2.326
Rmerge	0.113	12.631
Rmeas	0.116	8.823
Rpim	0.027	1.983
Total number of observations	326497	48808
Number of reflections	17624	2512
<I/σ(I)>	15.1	0.4
Completeness [%]	99.4	100
Redundancy	18.5	19.6
CC(1/2)	0.999	0.590

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.12 M CsCl 12 % w/v PEG 3350, 12 % v/v DMSO