Mass: 18.015 Da / Num. of mol.: 52 / 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: 1.82 Å3/Da / Density % sol: 32.27 %
Crystal grow
Details: Initial drop contained 1ul 90mg/ml protein in 10mM Tris (pH7.4) and 7.5% v/v trifluoroethanol (TFE) and 1ul reservoir solution. Precipitant in reservoir was (initial: 800mM AmSO4, 100mM ...Details: Initial drop contained 1ul 90mg/ml protein in 10mM Tris (pH7.4) and 7.5% v/v trifluoroethanol (TFE) and 1ul reservoir solution. Precipitant in reservoir was (initial: 800mM AmSO4, 100mM Bicine (pH 9.0), 10% v/v TFE) and (final: 1.6M AmSO4, 100mM Bicine (pH 9.0), 7.5% v/v TFE). Reservoir solution was changed from initial to final after one week.
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
95
1
2
95
1
Diffraction source
Source
Site
Beamline
ID
Wavelength
SYNCHROTRON
APS
22-ID
1
1
ROTATING ANODE
2
1.54
Detector
Type
ID
Detector
Date
RIGAKU RAXIS IV
1
IMAGE PLATE
Jul 26, 2005
MARRESEARCH
2
AREA DETECTOR
Jul 16, 2005
Radiation
ID
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
SINGLEWAVELENGTH
M
x-ray
1
2
SINGLEWAVELENGTH
M
x-ray
2
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
1
1
2
1.54
1
Reflection
Resolution: 1.05→20 Å / Num. obs: 13770 / % possible obs: 96.3 % / Observed criterion σ(I): -3 / Redundancy: 7.7 % / Rmerge(I) obs: 0.086 / Net I/σ(I): 22.5
Reflection shell
Resolution: 1.05→1.09 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.401 / Mean I/σ(I) obs: 3 / % possible all: 74.3
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Processing
Software
Name
Classification
HKL-2000
datacollection
HKL-2000
datareduction
SHELX
modelbuilding
SHELXL-97
refinement
HKL-2000
datareduction
HKL-2000
datascaling
SHELX
phasing
Refinement
Method to determine structure: AB INITIO Starting model: 1WY3 WITHOUT SOLVENT
Resolution: 1.05→20 Å / Num. parameters: 3238 / Num. restraintsaints: 4064 / Cross valid method: FREE R / σ(F): 0 / Stereochemistry target values: ENGH AND HUBER Details: STARTING MODEL WAS REFINED BY RIGID- BODY AND TORSION-ANGLE REFINEMENT IN CNS. TWO DATASETS WERE COLLECTED, ONE AT NIH AND OTHER BY MAIL-IN-CR AT APS BEAMLINE 22-ID AND FINALLY MERGED. ...Details: STARTING MODEL WAS REFINED BY RIGID- BODY AND TORSION-ANGLE REFINEMENT IN CNS. TWO DATASETS WERE COLLECTED, ONE AT NIH AND OTHER BY MAIL-IN-CR AT APS BEAMLINE 22-ID AND FINALLY MERGED. ANISOTROPIC SCALING APPLIED BY THE METHOD OF PARKIN, MOEZZI & HOPE, J.APPL.CRYST.28(1995)53-56 WHICH REDUCED FREE R USING SHELX. SHELXL parameters: DEFS 0.02 0.02 0.01 0.04, SIMU 0.05, ISOR 0.2, HOPE, SWAT, ANIS, WGHT 0.25
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