4CAF

Plasmodium vivax N-myristoyltransferase in complex with a benzothiophene inhibitor (compound 34a)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-21
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	57.460, 121.100, 178.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.190 - 1.700
R-factor	0.16189
Rwork	0.160
R-free	0.20495
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.020
RMSD bond angle	2.112
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.130	0.760
Number of reflections	137589
<I/σ(I)>	8.1	2.1
Completeness [%]	100.0	100
Redundancy	5.8	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6		0.2 M AS, 25% PEG 3350, 0.1 M BIS-TRIS PH 6.0