3ID0

Trypanosoma cruzi farnesyl diphosphate synthase homodimer in complex with 3-Fluoro-1-(2-hydroxy-2,2-bisphosphono-ethyl)pyridinium

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	PEG 4000, 200mM Ammonium Sulfate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.31	46.84

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 58.197	�� = 90
b = 58.197	�� = 90
c = 390.223	�� = 120

Symmetry
Space Group	P 61 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm		2008-07-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	0.9729	APS	31-ID

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	2.8	50	88.1	0.057	19.8	17.1		9382

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)
	2.8	2.9	69.9		0.184		9.6	726

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	2.81	50	9254	470	87.84	0.22	0.217	0.28	RANDOM	45.419

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]
3.75	1.87		3.75		-5.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.273
r_dihedral_angle_4_deg	18.487
r_dihedral_angle_3_deg	17.305
r_scangle_it	13.299
r_scbond_it	9.728
r_dihedral_angle_1_deg	4.353
r_angle_refined_deg	1.041
r_mcangle_it	0.822
r_mcbond_it	0.443
r_nbtor_refined	0.299

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.273
r_dihedral_angle_4_deg	18.487
r_dihedral_angle_3_deg	17.305
r_scangle_it	13.299
r_scbond_it	9.728
r_dihedral_angle_1_deg	4.353
r_angle_refined_deg	1.041
r_mcangle_it	0.822
r_mcbond_it	0.443
r_nbtor_refined	0.299
r_nbd_refined	0.192
r_symmetry_vdw_refined	0.192
r_symmetry_hbond_refined	0.174
r_xyhbond_nbd_refined	0.131
r_chiral_restr	0.072
r_bond_refined_d	0.007
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2889
Nucleic Acid Atoms
Solvent Atoms	41
Heterogen Atoms	31

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction

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.