Mass: 18.015 Da / Num. of mol.: 122 / 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: 2.15 Å3/Da / Density % sol: 42.85 %
Crystal grow
pH: 5.5 Details: MTBFPGS PRE-INCUBATED WITH 1.5 MM ADP AND 2 MM MGCL2 WERE GROWN BY THE BATCH METHOD UNDER PARAFFIN OIL IN 2 PLUS 2 UL DROPS OF PROTEIN AND 14%(W/V) PEG 8000, 30%(V/V) MPD, 10 MM COCL2, 50 MM ...Details: MTBFPGS PRE-INCUBATED WITH 1.5 MM ADP AND 2 MM MGCL2 WERE GROWN BY THE BATCH METHOD UNDER PARAFFIN OIL IN 2 PLUS 2 UL DROPS OF PROTEIN AND 14%(W/V) PEG 8000, 30%(V/V) MPD, 10 MM COCL2, 50 MM SODIUM ACETATE PH 5.5
Monochromator: SINGLE CRYSTAL SI(311) BENT MONOCHROMATOR (HORIZONTAL FOCUSING) Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97945 Å / Relative weight: 1
Reflection
Resolution: 2.3→56.2 Å / Num. obs: 21320 / % possible obs: 100 % / Observed criterion σ(I): 0 / Redundancy: 7.1 % / Biso Wilson estimate: 42.12 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 14.1
Reflection shell
Resolution: 2.3→2.42 Å / Redundancy: 7.3 % / Rmerge(I) obs: 0.66 / Mean I/σ(I) obs: 2.9 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.4.0067
refinement
MOSFLM
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: MTBFPGS ADP STRUCTURE USED AS A MODEL FOR MOLECULAR REPLACEMENT Resolution: 2.3→79.56 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.938 / SU B: 10.201 / SU ML: 0.163 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.293 / ESU R Free: 0.214 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.223
1091
5.1 %
RANDOM
Rwork
0.176
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obs
0.178
20201
100 %
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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