5P38
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 161
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 | 45.300, 72.892, 52.628 |
Unit cell angles | 90.00, 109.49, 90.00 |
Refinement procedure
Resolution | 39.540 - 1.289 |
R-factor | 0.138 |
Rwork | 0.137 |
R-free | 0.16220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.191 |
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] | 42.704 | 1.370 | |
High resolution limit [Å] | 1.290 | 3.850 | 1.290 |
Rmerge | 0.058 | 0.024 | 0.498 |
Rmeas | 0.067 | 0.028 | 0.575 |
Total number of observations | 311317 | ||
Number of reflections | 78918 | 3086 | 12426 |
<I/σ(I)> | 17.39 | 53.56 | 3.38 |
Completeness [%] | 97.2 | 99 | 95.2 |
Redundancy | 3.944 | ||
CC(1/2) | 0.999 | 0.999 | 0.825 |
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 161 with the SMILES code COC(=O)C1=C(C)NC(=C1C)C1=C(C)SC(N)=N1 |