5P4M
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 211
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 | 2013-04-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.311, 72.976, 52.806 |
Unit cell angles | 90.00, 109.67, 90.00 |
Refinement procedure
Resolution | 36.488 - 1.070 |
R-factor | 0.134 |
Rwork | 0.133 |
R-free | 0.15140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.181 |
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] | 42.666 | 1.130 | |
High resolution limit [Å] | 1.070 | 3.200 | 1.070 |
Rmerge | 0.048 | 0.019 | 0.545 |
Rmeas | 0.056 | 0.022 | 0.637 |
Total number of observations | 522762 | ||
Number of reflections | 137772 | 5395 | 21639 |
<I/σ(I)> | 14.17 | 60.8 | 2.23 |
Completeness [%] | 96.7 | 99.3 | 94 |
Redundancy | 3.794 | ||
CC(1/2) | 0.999 | 0.999 | 0.771 |
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 211 with the SMILES code COC(=O)C1=CC=C(CN)C=C1 |