SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AC" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AC" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "BC" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Mass: 18.015 Da / Num. of mol.: 62 / Source method: isolated from a natural source / Formula: H2O
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Details
Nonpolymer details
[(1R)-1-({[(1R,21S,24S)-21-(1,1-DIMETHYLETHYL)-16, 16-DIMETHYL-3,19,22-TRIOXO-2,18-DIOXA-4,20, 23- ...[(1R)-1-({[(1R,21S,24S)-21-(1,1-DIMETHYLETHYL)-16, 16-DIMETHYL-3,19,22-TRIOXO-2,18-DIOXA-4,20, 23-TRIAZATETRACYCLO[21.2.1.1.0]HEPTACOSA-6,8, 10-TRIEN-24-YL]CARBONYL}AMINO)-3-HYDROXYPROPYL]BORONIC ACID (TR8): 5 MEMBERED B-CONTAINING RING HAS RING OPENED AND B IS COVALENTLY ATTACHED TO S139
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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: 4.37 Å3/Da / Density % sol: 71.83 % / Description: NONE
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.072 Å / Relative weight: 1
Reflection
Resolution: 3.3→117 Å / Num. obs: 12273 / % possible obs: 99.8 % / Observed criterion σ(I): 0 / Redundancy: 3.4 % / Biso Wilson estimate: 99.6 Å2 / Rmerge(I) obs: 0.22 / Net I/σ(I): 2.8
Reflection shell
Resolution: 3.3→3.48 Å / Redundancy: 3.5 % / Rmerge(I) obs: 0.76 / Mean I/σ(I) obs: 1.1 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 3.3→117.04 Å / Cor.coef. Fo:Fc: 0.922 / Cor.coef. Fo:Fc free: 0.875 / SU B: 20.837 / SU ML: 0.333 / Cross valid method: THROUGHOUT / ESU R: 2.073 / ESU R Free: 0.413 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. BINDING MODE OF LIGAND SUPPORTED BY UNPUBLISHED DATA.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24922
588
4.8 %
RANDOM
Rwork
0.20211
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obs
0.20444
11685
99.65 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK