5P5Y
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 259
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 | 2013-07-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.329, 72.993, 52.745 |
Unit cell angles | 90.00, 109.36, 90.00 |
Refinement procedure
Resolution | 34.779 - 1.139 |
R-factor | 0.1318 |
Rwork | 0.131 |
R-free | 0.14280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.188 |
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] | 42.765 | 1.210 | |
High resolution limit [Å] | 1.140 | 3.410 | 1.140 |
Rmerge | 0.039 | 0.021 | 0.537 |
Rmeas | 0.046 | 0.025 | 0.640 |
Total number of observations | 414845 | ||
Number of reflections | 116114 | 4481 | 17911 |
<I/σ(I)> | 15.63 | 54.5 | 2.11 |
Completeness [%] | 98.2 | 98.7 | 94.1 |
Redundancy | 3.572 | ||
CC(1/2) | 0.999 | 0.999 | 0.782 |
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 259 with the SMILES code O=C(NCC1CC1)C1=NNC(=O)C2=CC=CC=C12 |