5P3V
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 184
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 | 2014-01-22 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.299, 72.995, 52.720 |
Unit cell angles | 90.00, 109.31, 90.00 |
Refinement procedure
Resolution | 22.289 - 1.468 |
R-factor | 0.1391 |
Rwork | 0.138 |
R-free | 0.16950 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.186 |
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] | 42.750 | 1.560 | |
High resolution limit [Å] | 1.470 | 4.380 | 1.470 |
Rmerge | 0.063 | 0.019 | 0.497 |
Rmeas | 0.072 | 0.022 | 0.571 |
Total number of observations | 229535 | ||
Number of reflections | 54698 | 2118 | 8572 |
<I/σ(I)> | 18.73 | 57.55 | 3.55 |
Completeness [%] | 98.8 | 98.8 | 96.1 |
Redundancy | 4.196 | ||
CC(1/2) | 0.999 | 0.999 | 0.838 |
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 184 with the SMILES code CC1=C(SC2=NC(=NC(C)=C12)C1CC1)C(O)=O |