Mass: 18.015 Da / Num. of mol.: 290 / Source method: isolated from a natural source / Formula: H2O
Sequence details
N-ACETYLATION IN THE STRUCTURE, NUMBERED AS RESIDUE ACE A 0 ERROR IN CDNA SEQUENCING GLN142 WRITTEN ...N-ACETYLATION IN THE STRUCTURE, NUMBERED AS RESIDUE ACE A 0 ERROR IN CDNA SEQUENCING GLN142 WRITTEN AS PRO IN DATABASE (UNDER CORRECTION)
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 2
-
Sample preparation
Crystal
Density Matthews: 3.6 Å3/Da / Density % sol: 66.2 %
Crystal grow
Method: vapor diffusion, hanging drop / pH: 7.5 Details: HEPES PH 7.5, 200MM CACL2, 14 TO 20% PEG 550, pH 7.5, vapor diffusion, hanging drop, VAPOR DIFFUSION, HANGING DROP
Crystal grow
*PLUS
Method: unknown / Details: Petitpas, I., (1998) J.Virol., 72, 7615.
Components of the solutions
*PLUS
ID
Conc.
Common name
Crystal-ID
Sol-ID
Chemical formula
1
10-20 mg/ml
protein
1
1
2
100mM
1
1
Ca2+
3
14-20 %
mPEG550
1
1
4
200mM
1
1
CaCl2
-
Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
100
1
2
1
1,2
1
Diffraction source
Source
Site
Beamline
ID
Wavelength
SYNCHROTRON
EMBL/DESY, HAMBURG
X11
1
0.88
SYNCHROTRON
EMBL/DESY, HAMBURG
BW7B
2
0.88
Detector
Type
ID
Detector
Date
MARRESEARCH
1
IMAGE PLATE
Aug 15, 1998
2
Radiation
ID
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
SINGLEWAVELENGTH
M
x-ray
1
2
SINGLEWAVELENGTH
M
x-ray
1
Radiation wavelength
Wavelength: 0.88 Å / Relative weight: 1
Reflection
Resolution: 1.95→42 Å / Num. obs: 48534 / % possible obs: 98.3 % / Redundancy: 7.1 % / Biso Wilson estimate: 28.11 Å2 / Rsym value: 7.2 / Net I/σ(I): 15.6
Reflection shell
Resolution: 1.95→1.98 Å / Redundancy: 3.8 % / Mean I/σ(I) obs: 5.1 / Rsym value: 25.2 / % possible all: 97.3
Reflection
*PLUS
Rmerge(I) obs: 0.072
Reflection shell
*PLUS
% possible obs: 97.3 % / Rmerge(I) obs: 0.252
-
Processing
Software
Name
Version
Classification
SHARP
phasing
X-PLOR
3.851
refinement
DENZO
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: MIRAS / Resolution: 1.95→42 Å / Rfactor Rfree error: 0.0044 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22
2444
5 %
RANDOM
Rwork
0.188
-
-
-
obs
-
48467
98.3 %
-
Displacement parameters
Biso mean: 27.04 Å2
Refine analyze
Free
Obs
Luzzati coordinate error
0.252 Å
0.21 Å
Luzzati d res low
-
5 Å
Luzzati sigma a
0.209 Å
0.22 Å
Refinement step
Cycle: LAST / Resolution: 1.95→42 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3162
0
7
290
3459
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
X-RAY DIFFRACTION
x_bond_d
0.012
X-RAY DIFFRACTION
x_bond_d_na
X-RAY DIFFRACTION
x_bond_d_prot
X-RAY DIFFRACTION
x_angle_d
X-RAY DIFFRACTION
x_angle_d_na
X-RAY DIFFRACTION
x_angle_d_prot
X-RAY DIFFRACTION
x_angle_deg
1.629
X-RAY DIFFRACTION
x_angle_deg_na
X-RAY DIFFRACTION
x_angle_deg_prot
X-RAY DIFFRACTION
x_dihedral_angle_d
24.94
X-RAY DIFFRACTION
x_dihedral_angle_d_na
X-RAY DIFFRACTION
x_dihedral_angle_d_prot
X-RAY DIFFRACTION
x_improper_angle_d
1.425
X-RAY DIFFRACTION
x_improper_angle_d_na
X-RAY DIFFRACTION
x_improper_angle_d_prot
X-RAY DIFFRACTION
x_mcbond_it
1.367
1
X-RAY DIFFRACTION
x_mcangle_it
2.297
1
X-RAY DIFFRACTION
x_scbond_it
3.876
2
X-RAY DIFFRACTION
x_scangle_it
6.01
2
LS refinement shell
Resolution: 1.95→2.02 Å / Rfactor Rfree error: 0.016 / Total num. of bins used: 10
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