5P3J
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 172
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 | 45.262, 73.169, 52.664 |
Unit cell angles | 90.00, 109.41, 90.00 |
Refinement procedure
Resolution | 42.691 - 1.339 |
R-factor | 0.1448 |
Rwork | 0.143 |
R-free | 0.17030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.175 |
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] | 42.691 | 1.420 | |
High resolution limit [Å] | 1.340 | 4.000 | 1.340 |
Rmerge | 0.055 | 0.027 | 0.395 |
Rmeas | 0.068 | 0.033 | 0.485 |
Total number of observations | 202654 | ||
Number of reflections | 70227 | 2589 | 11194 |
<I/σ(I)> | 11.43 | 37.38 | 2.46 |
Completeness [%] | 96.5 | 92.3 | 95.5 |
Redundancy | 2.885 | ||
CC(1/2) | 0.998 | 0.998 | 0.800 |
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 172 with the SMILES code CC1=C(SC(NC2=NCCCCC2)=N1)C(O)=O |