Envelopeglycoproteingp160 / Env polyprotein / Surface protein / SU / Glycoprotein 120 / gp120 / Transmembrane protein / TM / ...Env polyprotein / Surface protein / SU / Glycoprotein 120 / gp120 / Transmembrane protein / TM / Glycoprotein 41 / gp41
Mass: 4150.851 Da / Num. of mol.: 3 / Fragment: HIV gp41 NHR domain / Source method: obtained synthetically Details: The peptide is chemically synthesized. It occurs naturally in HIV. References: UniProt: P04580
#2: Protein/peptide
MutantpeptidederivedfromHIVgp41CHRdomain
Mass: 4444.915 Da / Num. of mol.: 3 / Fragment: HIV gp41 CHR domain mutant Mutation: M1T, M4E, E5A, E9A, N11A, N12E, T14A, S15A, L16R, H18E, S19A, N21E, Q33A, E34A, L36R Source method: obtained synthetically Details: The peptide is chemically synthesized. It is a sequence mutant to a sequence that occurs naturally in HIV.
Mass: 18.015 Da / Num. of mol.: 152 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.16 Å3/Da / Density % sol: 43.03 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 0.1 M Tris pH 8.5, 1 M ammonium phosphate monobasic, VAPOR DIFFUSION, HANGING DROP, temperature 298K
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: ROTATING ANODE / Type: BRUKER AXS MICROSTAR / Wavelength: 1.5418 Å
Detector
Type: BRUKER SMART 6000 / Detector: CCD / Date: Nov 5, 2007 / Details: confocal mirrors
Radiation
Monochromator: gobel mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 2→44.8 Å / Num. all: 15956 / Num. obs: 15938 / % possible obs: 99.9 % / Redundancy: 8.6 % / Rsym value: 0.05 / Net I/σ(I): 28
Reflection shell
Resolution: 2→2.1 Å / Redundancy: 3.6 % / Mean I/σ(I) obs: 4.7 / Rsym value: 0.262 / % possible all: 100
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Processing
Software
Name
Version
Classification
NB
REFMAC
5.3.0037
refinement
PDB_EXTRACT
3.006
dataextraction
PROTEUM PLUS
PLUS
datacollection
PROTEUM PLUS
PLUS
datareduction
PROTEUM PLUS
PLUS
datascaling
PHASER
phasing
Refinement
Resolution: 2→25 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.901 / Occupancy max: 1 / Occupancy min: 0 / SU B: 5.203 / SU ML: 0.147 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.227 / ESU R Free: 0.193 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26
758
4.8 %
RANDOM
Rwork
0.209
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-
-
obs
0.212
15881
99.96 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
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