8FBM

Crystal structure of Cryptosporidium parvum N-myristoyltransferase with bound myristoyl-CoA and inhibitor 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00003
Spacegroup name	P 1 21 1
Unit cell lengths	54.036, 88.332, 98.322
Unit cell angles	90.00, 97.67, 90.00

Refinement procedure

Resolution	45.790 - 1.900
R-factor	0.1497
Rwork	0.148
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1-4887)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.930
High resolution limit [Å]	1.900	1.900
Rmeas	0.142	1.094
Rpim	0.068	0.540
Number of reflections	71801	3602
<I/σ(I)>	24.9	3.2
Completeness [%]	99.8	99.3
Redundancy	4.4	4.1
CC(1/2)	0.988	0.614

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	CrpaA.18219.a.A10.PS38408 at 17.5 mg/mL was incubated with final concentrations of 0.8 mM Myristoyl-CoA and 0.8 mM compound at RT for 30 min, then mixed with 1:1 with 0.06M Magnesium chloride hexahydrate: 100 mM BisTris-HCl pH 5.5, 25% PEG 3350