8CB9
PBP AccA from A. tumefaciens Bo542 in complex with D-Glucose-2-phosphate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-06-13 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9840 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.922, 59.183, 183.329 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.550 - 1.790 |
R-factor | 0.23 |
Rwork | 0.228 |
R-free | 0.27120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 8c6r |
RMSD bond length | 0.009 |
RMSD bond angle | 1.050 |
Data reduction software | autoPROC |
Data scaling software | autoPROC (0.7.4) |
Phasing software | MOLREP |
Refinement software | BUSTER (2.10.4 (21-NOV-2022)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 91.665 | 91.664 | 1.924 |
High resolution limit [Å] | 1.790 | 5.633 | 1.790 |
Rmerge | 0.074 | 0.034 | 1.221 |
Rmeas | 0.077 | 0.036 | 1.331 |
Rpim | 0.022 | 0.011 | 0.508 |
Total number of observations | 406524 | 18589 | 10006 |
Number of reflections | 32306 | 1614 | 1616 |
<I/σ(I)> | 16.28 | 50.07 | 1.21 |
Completeness [%] | 91.9 | 99.9 | 49.2 |
Completeness (spherical) [%] | 71.7 | 99.9 | 18.8 |
Completeness (ellipsoidal) [%] | 91.9 | 99.9 | 49.2 |
Redundancy | 12.58 | 11.52 | 6.19 |
CC(1/2) | 0.999 | 0.999 | 0.527 |
Anomalous completeness (spherical) | 70.4 | 100.0 | 17.4 |
Anomalous completeness | 91.8 | 100.0 | 48.6 |
Anomalous redundancy | 6.7 | 6.9 | 3.3 |
CC(ano) | -0.375 | -0.618 | -0.102 |
|DANO|/σ(DANO) | 0.7 | 0.6 | 0.7 |
Diffraction limits | Principal axes of ellipsoid fitted to diffraction cut-off surface |
2.384 Å | 1.000, 1.000, 1.000 |
1.769 Å | 0.000, 0.000, 0.000 |
1.740 Å | 0.000, 0.000, 0.000 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 292 | PEG 4000, AcNH4, Na citrate |