5FIV

STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITH AN EFFICIENT INHIBITOR OF FIV PR

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5		SAMPLE: 3.4MG/ML V59I IN 25MM IMIDAZOL BUFFER AT PH 7.0 WITH 1MM EDTA AND 10MM DTT. WELL SOLUTION: 1.6M AMMONIUM SULFATE IN SODIUM ACETATE BUFFER AT PH 4.5 MIXING SAMPLE AND WELL SOLLUTION 1:1, pH 5.0

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.4

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 50.75	α = 90
b = 50.75	β = 90
c = 73.3	γ = 120

Symmetry
Space Group	P 31 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	AREA DETECTOR	SIEMENS HI-STAR		1997-11-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

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	1.84	20	95.3	0.054		6.3		9489

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	1.84	1.91	64.7		0.265	2.91

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	OTHER	THROUGHOUT	1.9	10	7886	915	88.3	0.1644	0.1671		0.2396	RANDOM

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]

Coordinate Error
Structure Solution Method	Refinement High Resolution	Refinement Low Resolution
2

RMS Deviations
Key	Refinement Restraint Deviation
s_similar_adp_cmpnt	0.083
s_non_zero_chiral_vol	0.042
s_zero_chiral_vol	0.031
s_from_restr_planes	0.026
s_angle_d	0.023
s_anti_bump_dis_restr	0.011
s_bond_d	0.006
s_similar_dist
s_rigid_bond_adp_cmpnt
s_approx_iso_adps

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	894
Nucleic Acid Atoms
Solvent Atoms	78
Heterogen Atoms	33

Software

Software
Software Name	Purpose
X-PLOR	model building
SHELXL	refinement
SHELXL-97	refinement
SAINT	data reduction
SAINT	data scaling
X-PLOR	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.