Mass: 18.015 Da / Num. of mol.: 19 / Source method: isolated from a natural source / Formula: H2O
Compound details
ENGINEERED RESIDUE IN CHAIN A, VAL 353 TO LEU ENGINEERED RESIDUE IN CHAIN A, SER 395 TO GLY ...ENGINEERED RESIDUE IN CHAIN A, VAL 353 TO LEU ENGINEERED RESIDUE IN CHAIN A, SER 395 TO GLY ENGINEERED RESIDUE IN CHAIN B, VAL 353 TO LEU ENGINEERED RESIDUE IN CHAIN B, SER 395 TO GLY
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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: 2.96 Å3/Da / Density % sol: 58.43 % Description: INITIALLY THE STRUCTURE WAS DETERMINED BY MIRAS USING TWO DIFFERENT DERIVATIVES. THEN UTILIZING 3.3 A NATIVE DATASET THE PHASES WERE EXTENDED AND BACKBONE HELICAL MODEL WAS BUILD. THIS ...Description: INITIALLY THE STRUCTURE WAS DETERMINED BY MIRAS USING TWO DIFFERENT DERIVATIVES. THEN UTILIZING 3.3 A NATIVE DATASET THE PHASES WERE EXTENDED AND BACKBONE HELICAL MODEL WAS BUILD. THIS MODEL WAS USED AS A STARTING MODEL WITH ROSETTA-MR IMPLEMENTED IN PHENIX.
Crystal grow
Details: 19-22% PEG 350, 0.1 M MES-NAOH PH 6.5, 0.2 M CA2CL, 2 MM DTT
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: MAX II / Beamline: I911-3 / Wavelength: 1
Detector
Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Feb 10, 2012 Details: RH-COATED SI MIRROR AND RH- COATED TOROIDAL SI MIRROR
Radiation
Monochromator: SI (111) DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.6→50 Å / Num. obs: 49279 / % possible obs: 97.8 % / Observed criterion σ(I): 2 / Redundancy: 7.43 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 22.7
Reflection shell
Resolution: 2.6→2.76 Å / Redundancy: 6.9 % / Rmerge(I) obs: 0.84 / Mean I/σ(I) obs: 2.14 / % possible all: 95.1
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Processing
Software
Name
Classification
REFMAC
modelbuilding
XDS
datareduction
XDS
datascaling
SHELXCD
phasing
SHELXD
phasing
SHARP
phasing
REFMAC
phasing
PHENIX
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: OUR BACKBONE HELICAL LOW RESOLUTION MODEL Resolution: 2.6→50 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.935 / SU B: 24.872 / SU ML: 0.239 / Cross valid method: THROUGHOUT / ESU R: 0.564 / ESU R Free: 0.294 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24478
2622
5.1 %
RANDOM
Rwork
0.20458
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obs
0.20658
49279
97.76 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK