5P8B
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 344
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 | 2014-01-22 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.290, 72.986, 52.770 |
Unit cell angles | 90.00, 109.46, 90.00 |
Refinement procedure
Resolution | 22.268 - 1.548 |
R-factor | 0.1491 |
Rwork | 0.146 |
R-free | 0.19900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.114 |
Data reduction software | HKL-2000 |
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] | 30.000 | 30.000 | 1.580 |
High resolution limit [Å] | 1.550 | 4.200 | 1.550 |
Rmerge | 0.062 | 0.018 | 0.422 |
Total number of observations | 95741 | ||
Number of reflections | 38417 | ||
<I/σ(I)> | 9.1 | ||
Completeness [%] | 81.8 | 74.1 | 69.1 |
Redundancy | 2.5 | 2.8 | 2.4 |
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 344 with the SMILES code CCN1C=C(C=N1)C1=NC2=CC=CC=C2N1 |