Mass: 18.015 Da / Num. of mol.: 111 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
THE SULPHATE MOLECULE A1137 IS MODELLED WITH HALF OCCUPANCY AS IT IS CLOSE TO A SYMMETRY-RELATED ...THE SULPHATE MOLECULE A1137 IS MODELLED WITH HALF OCCUPANCY AS IT IS CLOSE TO A SYMMETRY-RELATED POSITION OF THE SAME MOLECULE.
Sequence details
S. LIVIDANS 1326 GENOME NOT SEQUENCED. HIGH SEQUENCE HOMOLOGY WITH S.COELICOLOR GENOME (WWW.STREPDB. ...S. LIVIDANS 1326 GENOME NOT SEQUENCED. HIGH SEQUENCE HOMOLOGY WITH S.COELICOLOR GENOME (WWW.STREPDB. STREPTOMYCES.ORG.UK).
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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: 1.81 Å3/Da / Density % sol: 32 % / Description: NONE
Crystal grow
pH: 4 Details: 1.26 M AMMONIUM SULPHATE, 0.1 M SODIUM CITRATE PH 4
Monochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 1.7→45.9 Å / Num. obs: 22220 / % possible obs: 93.8 % / Observed criterion σ(I): 0 / Redundancy: 3.1 % / Biso Wilson estimate: 22.4 Å2 / Rmerge(I) obs: 0.058 / Net I/σ(I): 12.1
Reflection shell
Resolution: 1.7→1.79 Å / Redundancy: 1.8 % / Rmerge(I) obs: 0.28 / Mean I/σ(I) obs: 2.1 / % possible all: 71.7
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
MOSFLM
datareduction
SCALA
datascaling
BALBES
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.7→54.55 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.942 / SU B: 2.164 / SU ML: 0.071 / Cross valid method: THROUGHOUT / ESU R: 0.107 / ESU R Free: 0.111 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22858
1141
5.1 %
RANDOM
Rwork
0.18541
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obs
0.18754
21048
93.58 %
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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