5P7H
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 314
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 | 45.330, 73.130, 52.900 |
Unit cell angles | 90.00, 109.64, 90.00 |
Refinement procedure
Resolution | 21.896 - 1.188 |
R-factor | 0.1403 |
Rwork | 0.139 |
R-free | 0.15780 |
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] | 42.693 | 1.260 | |
High resolution limit [Å] | 1.190 | 3.550 | 1.190 |
Rmerge | 0.069 | 0.029 | 0.614 |
Rmeas | 0.079 | 0.033 | 0.702 |
Total number of observations | 428729 | ||
Number of reflections | 100182 | 3928 | 15427 |
<I/σ(I)> | 13.3 | 41.66 | 2.42 |
Completeness [%] | 95.8 | 98.1 | 91.6 |
Redundancy | 4.279 | ||
CC(1/2) | 0.999 | 0.999 | 0.773 |
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 314 with the SMILES code COC(=O)[C@H]1CS[C@@H]2N1C(=O)C1=CC=CC=C21 |