5P41
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 190
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.3 |
Synchrotron site | BESSY |
Beamline | 14.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-04-12 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.327, 72.951, 52.787 |
Unit cell angles | 90.00, 109.31, 90.00 |
Refinement procedure
Resolution | 34.774 - 1.278 |
R-factor | 0.1321 |
Rwork | 0.131 |
R-free | 0.15420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.189 |
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] | 42.777 | 1.360 | |
High resolution limit [Å] | 1.280 | 3.820 | 1.280 |
Rmerge | 0.062 | 0.023 | 0.695 |
Rmeas | 0.072 | 0.027 | 0.804 |
Total number of observations | 342733 | ||
Number of reflections | 83464 | 3207 | 13281 |
<I/σ(I)> | 14.38 | 47.74 | 2.01 |
Completeness [%] | 99.6 | 99.5 | 98.3 |
Redundancy | 4.106 | ||
CC(1/2) | 0.999 | 0.999 | 0.696 |
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 190 with the SMILES code CCN[C@H]1CCS(=O)(=O)C1 |