5P3P
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 178
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-04-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.046, 72.613, 103.592 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.167 - 1.459 |
R-factor | 0.1415 |
Rwork | 0.140 |
R-free | 0.17080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.159 |
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] | 45.046 | 1.550 | |
High resolution limit [Å] | 1.460 | 4.350 | 1.460 |
Rmerge | 0.060 | 0.024 | 0.502 |
Rmeas | 0.064 | 0.026 | 0.541 |
Total number of observations | 418646 | ||
Number of reflections | 59825 | 2446 | 9456 |
<I/σ(I)> | 19.89 | 65.3 | 3.75 |
Completeness [%] | 99.7 | 99.5 | 98.8 |
Redundancy | 6.997 | ||
CC(1/2) | 0.999 | 0.999 | 0.879 |
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 178 with the SMILES code CC1CCN(CCCNS(=O)(=O)C2=CC=CS2)CC1 |