5P2S
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 145
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 | 2014-06-04 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.895 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.271, 73.064, 52.920 |
Unit cell angles | 90.00, 109.57, 90.00 |
Refinement procedure
Resolution | 24.932 - 1.078 |
R-factor | 0.1309 |
Rwork | 0.130 |
R-free | 0.14460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.222 |
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] | 42.656 | 1.140 | |
High resolution limit [Å] | 1.080 | 3.230 | 1.080 |
Rmerge | 0.064 | 0.028 | 0.639 |
Rmeas | 0.073 | 0.032 | 0.743 |
Total number of observations | 564549 | ||
Number of reflections | 138598 | 5233 | 22067 |
<I/σ(I)> | 13.42 | 44.36 | 2.23 |
Completeness [%] | 99.5 | 98.3 | 98.2 |
Redundancy | 4.073 | ||
CC(1/2) | 0.999 | 0.998 | 0.745 |
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 145 with the SMILES code NNC1=CC=CC=C1Br |