6QDB

Leishmania major N-myristoyltransferase in complex with thienopyrimidine inhibitor IMP-0000081

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-03-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9173
Spacegroup name	P 1 21 1
Unit cell lengths	47.860, 90.870, 53.200
Unit cell angles	90.00, 111.92, 90.00

Refinement procedure

Resolution	39.920 - 1.400
R-factor	0.15704
Rwork	0.156
R-free	0.18408
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4cgp
RMSD bond length	0.015
RMSD bond angle	2.155
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.044	0.157
Number of reflections	78331
<I/σ(I)>	17.7	6.8
Completeness [%]	94.6	88.4
Redundancy	4.3	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	30% PEG 1500, 0.2 M NACL, 0.1 M NA CACODYLATE, PH 5.5