5P46
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 195
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 1 21 1 |
Unit cell lengths | 45.289, 73.069, 52.786 |
Unit cell angles | 90.00, 109.32, 90.00 |
Refinement procedure
Resolution | 42.739 - 1.179 |
R-factor | 0.1239 |
Rwork | 0.123 |
R-free | 0.13810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.205 |
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] | 42.739 | 1.250 | |
High resolution limit [Å] | 1.180 | 3.530 | 1.180 |
Rmerge | 0.041 | 0.024 | 0.299 |
Rmeas | 0.048 | 0.028 | 0.371 |
Total number of observations | 360148 | ||
Number of reflections | 100974 | 4048 | 12143 |
<I/σ(I)> | 16.31 | 50.52 | 2.97 |
Completeness [%] | 94.7 | 98.9 | 70.7 |
Redundancy | 3.566 | ||
CC(1/2) | 0.999 | 0.999 | 0.856 |
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 195 with the SMILES code OC(=O)C1CCN(CC1)C(=O)C1CCC1 |