4MWB

Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1509)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-12-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	88.138, 106.171, 206.975
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.313
R-factor	0.1814
Rwork	0.180
R-free	0.19820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eg8
RMSD bond length	0.007
RMSD bond angle	1.149
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (refmac_5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.567	38.567	2.440
High resolution limit [Å]	2.313	7.320	2.313
Rmerge		0.011	0.011
Total number of observations		22168	97592
Number of reflections	85493
<I/σ(I)>	12.9	21.2	0.7
Completeness [%]	99.9	99.3	99.9
Redundancy	8.2	7.6	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	2.0-2.3 M ammonium sulfate, 0.2 M sodium chloride, 0.1 M sodium cacodylate, pH 6.0-6.8, VAPOR DIFFUSION, SITTING DROP, temperature 298K