5P32
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 155
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 | 2013-04-12 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.229, 73.082, 52.596 |
Unit cell angles | 90.00, 109.33, 90.00 |
Refinement procedure
Resolution | 36.855 - 1.119 |
R-factor | 0.1337 |
Rwork | 0.133 |
R-free | 0.14980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.200 |
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] | 42.679 | 1.190 | |
High resolution limit [Å] | 1.120 | 3.350 | 1.120 |
Rmerge | 0.045 | 0.021 | 0.453 |
Rmeas | 0.052 | 0.024 | 0.576 |
Total number of observations | 455091 | ||
Number of reflections | 117435 | 4720 | 14396 |
<I/σ(I)> | 17.43 | 60.32 | 2.4 |
Completeness [%] | 94.7 | 99.5 | 71.9 |
Redundancy | 3.875 | ||
CC(1/2) | 0.999 | 0.999 | 0.734 |
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 155 with the SMILES code O=C1NC(=O)C2=CC=CC=C2\C1=C\C1=CC=CS1 |