5P7Z
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 332
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) | 0.895 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.303, 73.086, 52.903 |
Unit cell angles | 90.00, 109.63, 90.00 |
Refinement procedure
Resolution | 28.082 - 1.259 |
R-factor | 0.1289 |
Rwork | 0.128 |
R-free | 0.14570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.195 |
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] | 42.669 | 1.340 | |
High resolution limit [Å] | 1.260 | 3.760 | 1.260 |
Rmerge | 0.049 | 0.017 | 0.494 |
Rmeas | 0.056 | 0.019 | 0.565 |
Total number of observations | 364724 | ||
Number of reflections | 86620 | 3339 | 13659 |
<I/σ(I)> | 19.42 | 69.07 | 3.02 |
Completeness [%] | 98.7 | 99.3 | 96.8 |
Redundancy | 4.21 | ||
CC(1/2) | 0.999 | 1.000 | 0.843 |
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 332 with the SMILES code OC(=O)\C=C\C1=CN=CC=C1 |