5OYY
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 9
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-09-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91842 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.507, 72.642, 52.596 |
Unit cell angles | 90.00, 108.65, 90.00 |
Refinement procedure
Resolution | 34.660 - 1.447 |
R-factor | 0.1344 |
Rwork | 0.133 |
R-free | 0.16540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.253 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER (2.5.7) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.117 | 1.540 | |
High resolution limit [Å] | 1.450 | 4.320 | 1.450 |
Rmerge | 0.050 | 0.023 | 0.350 |
Rmeas | 0.058 | 0.026 | 0.414 |
Total number of observations | 231944 | ||
Number of reflections | 57269 | 2229 | 8853 |
<I/σ(I)> | 17.69 | 46.24 | 3.13 |
Completeness [%] | 99.1 | 99.3 | 95.1 |
Redundancy | 4.05 | ||
CC(1/2) | 0.999 | 0.999 | 0.851 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystal obtained by streak-seeding and soaked with 90 mM of fragment 9 with the SMILES code CN1CCC[C@H]1C(O)=O |