5NFH

Trypanosoma brucei methionyl-tRNA synthetase in complex with a quinazolinone inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	87.090, 105.985, 207.071
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.800
R-factor	0.1966
Rwork	0.195
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ega
RMSD bond length	0.012
RMSD bond angle	1.318
Data reduction software	XDS
Data scaling software	Aimless (0.2.7)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.900
High resolution limit [Å]	2.800	10.840	2.800
Rmerge	0.155	0.037	0.806
Rmeas	0.176	0.042	0.909
Rpim	0.082	0.021	0.413
Number of reflections	47875
<I/σ(I)>	9
Completeness [%]	99.8	98.4	99.9
Redundancy	4.6	4	4.5
CC(1/2)	0.989	0.998	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	291	2.0-2.3 M Ammonium Sulphate, 0.2 M NaCl, 0.1 M Na Cacodylate pH 6.4