5GV5
Crystal structure of Candida antarctica Lipase B with active Ser105 modified with a phosphonate inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PAL/PLS BEAMLINE 5C (4A) |
Synchrotron site | PAL/PLS |
Beamline | 5C (4A) |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-07-04 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1.00 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 92.462, 123.222, 150.316 |
Unit cell angles | 90.00, 96.20, 90.00 |
Refinement procedure
Resolution | 30.630 - 2.890 |
R-factor | 0.17407 |
Rwork | 0.171 |
R-free | 0.22864 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.743 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.950 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.108 | 0.432 |
Number of reflections | 74402 | |
<I/σ(I)> | 16.3 | 4.1 |
Completeness [%] | 99.7 | 99.5 |
Redundancy | 3.7 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 295 | 1.2 M Ammonium dihydrogen phosphate, Tris |