6TW5

Plasmodium vivax N-myristoyltransferase with bound indazole inhibitor IMP-917

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.2 M AS, 25% PEG 3350, 0.1 M Bis-Tris pH 6.0

Crystal Properties
Matthews coefficient	Solvent content
2.22	44.5

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 57.472	�� = 90
b = 121.655	�� = 90
c = 178.371	�� = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 2M		2013-05-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9763	Diamond	I03

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.55	49	99.9	0.105	10.4	6.5		181592

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.55	1.58	100		0.96	1.9	6.7

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	FREE R-VALUE	1.55	49	181478	9126	99.882	0.166	0.1645	0.1982	17.672

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-0.29			0.108		0.181

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.612
r_dihedral_angle_4_deg	15.02
r_dihedral_angle_3_deg	13.249
r_dihedral_angle_1_deg	6.306
r_lrange_it	4.974
r_scangle_it	3.368
r_scbond_it	2.294
r_mcangle_it	2.196
r_angle_refined_deg	1.733
r_mcbond_it	1.443

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.612
r_dihedral_angle_4_deg	15.02
r_dihedral_angle_3_deg	13.249
r_dihedral_angle_1_deg	6.306
r_lrange_it	4.974
r_scangle_it	3.368
r_scbond_it	2.294
r_mcangle_it	2.196
r_angle_refined_deg	1.733
r_mcbond_it	1.443
r_nbtor_refined	0.316
r_nbd_refined	0.21
r_symmetry_xyhbond_nbd_refined	0.138
r_symmetry_nbd_refined	0.132
r_xyhbond_nbd_refined	0.126
r_chiral_restr	0.122
r_gen_planes_refined	0.012
r_bond_refined_d	0.011

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	9401
Nucleic Acid Atoms
Solvent Atoms	1666
Heterogen Atoms	315

Software

Software
Software Name	Purpose
REFMAC	refinement
XDS	data reduction
SCALA	data scaling
REFMAC	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.