5P1T
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 112
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.3 |
Synchrotron site | BESSY |
Beamline | 14.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-01-23 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8946 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.359, 72.846, 52.755 |
Unit cell angles | 90.00, 109.56, 90.00 |
Refinement procedure
Resolution | 29.380 - 1.403 |
R-factor | 0.1373 |
Rwork | 0.136 |
R-free | 0.17020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.163 |
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] | 42.741 | 1.490 | |
High resolution limit [Å] | 1.400 | 4.190 | 1.400 |
Rmerge | 0.043 | 0.015 | 0.396 |
Rmeas | 0.050 | 0.018 | 0.456 |
Total number of observations | 262151 | ||
Number of reflections | 62976 | 2435 | 10055 |
<I/σ(I)> | 22.51 | 74.04 | 3.78 |
Completeness [%] | 99.6 | 99.4 | 98.6 |
Redundancy | 4.162 | ||
CC(1/2) | 0.999 | 1.000 | 0.883 |
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 112 with the SMILES code C1CN[C@@H](C1)C1=CC=C2OCCOC2=C1 |