6R38

T. brucei FPPS in complex with 2-(2,5-dichlorobenzo[b]thiophen-3-yl)acetic acid

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	2017-11-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.999960
Spacegroup name	P 61 2 2
Unit cell lengths	60.839, 60.839, 339.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.660 - 2.330
R-factor	0.225
Rwork	0.224
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ryp
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	XDS (20180126)
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER (2.8.2)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.665	2.370
High resolution limit [Å]	2.330	2.330
Rmerge	0.328	11.166
Rmeas	0.337	11.456
Rpim	0.077	2.541
Number of reflections	17098	812
<I/σ(I)>	9.5	0.5
Completeness [%]	100.0	100
Redundancy	18.6	19.8
CC(1/2)	0.998	0.458

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.12 M Cesium chloride, 12 %w/v PEG 3350, 12 % v/v DMSO