5P19
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 92
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 | 2014-06-04 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.895 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.285, 73.012, 52.761 |
Unit cell angles | 90.00, 109.41, 90.00 |
Refinement procedure
Resolution | 14.765 - 1.129 |
R-factor | 0.1308 |
Rwork | 0.130 |
R-free | 0.14450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.213 |
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] | 42.710 | 1.200 | |
High resolution limit [Å] | 1.130 | 3.380 | 1.130 |
Rmerge | 0.060 | 0.026 | 0.547 |
Rmeas | 0.069 | 0.030 | 0.642 |
Total number of observations | 487983 | ||
Number of reflections | 119863 | 4601 | 18478 |
<I/σ(I)> | 13.7 | 44.7 | 2.47 |
Completeness [%] | 98.9 | 99 | 94.6 |
Redundancy | 4.071 | ||
CC(1/2) | 0.999 | 0.999 | 0.789 |
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 92 with the SMILES code CC(C)CCN1C(=O)C=CC1=O |