5P1E
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 97
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 | 2015-07-17 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.895 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.191, 72.793, 52.596 |
Unit cell angles | 90.00, 109.11, 90.00 |
Refinement procedure
Resolution | 28.150 - 1.589 |
R-factor | 0.1376 |
Rwork | 0.136 |
R-free | 0.17560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.151 |
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] | 42.700 | 1.690 | |
High resolution limit [Å] | 1.590 | 4.740 | 1.590 |
Rmerge | 0.104 | 0.035 | 0.498 |
Rmeas | 0.118 | 0.040 | 0.572 |
Total number of observations | 180578 | ||
Number of reflections | 43186 | 1649 | 6851 |
<I/σ(I)> | 17.42 | 44.88 | 3.37 |
Completeness [%] | 99.5 | 97.9 | 98.3 |
Redundancy | 4.181 | ||
CC(1/2) | 0.998 | 0.998 | 0.839 |
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 97 with the SMILES code ClC1=CC2=C(N=C3CCCN3C2=O)C(Cl)=C1 |