5P54
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 229
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 | 2014-06-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.261, 72.944, 52.735 |
Unit cell angles | 90.00, 109.41, 90.00 |
Refinement procedure
Resolution | 26.806 - 1.087 |
R-factor | 0.13 |
Rwork | 0.130 |
R-free | 0.13980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.207 |
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] | 42.687 | 1.150 | |
High resolution limit [Å] | 1.090 | 3.250 | 1.090 |
Rmerge | 0.046 | 0.023 | 0.419 |
Rmeas | 0.054 | 0.027 | 0.496 |
Total number of observations | 478496 | ||
Number of reflections | 134127 | 5139 | 20972 |
<I/σ(I)> | 14.45 | 50.43 | 2.52 |
Completeness [%] | 99.0 | 99.2 | 96.1 |
Redundancy | 3.567 | ||
CC(1/2) | 0.999 | 0.999 | 0.815 |
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 229 with the SMILES code CC1=CC(=O)N2C3=C(CCCC3)C(C#N)=C2N1 |