5P1Q
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 109
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.279, 72.881, 52.586 |
Unit cell angles | 90.00, 109.25, 90.00 |
Refinement procedure
Resolution | 36.872 - 1.170 |
R-factor | 0.1382 |
Rwork | 0.137 |
R-free | 0.15540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.189 |
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] | 42.747 | 1.240 | |
High resolution limit [Å] | 1.170 | 3.500 | 1.170 |
Rmerge | 0.050 | 0.018 | 0.486 |
Rmeas | 0.057 | 0.020 | 0.569 |
Total number of observations | 439156 | ||
Number of reflections | 108126 | 4144 | 17250 |
<I/σ(I)> | 16.8 | 62.56 | 2.65 |
Completeness [%] | 99.6 | 99.7 | 98.7 |
Redundancy | 4.061 | ||
CC(1/2) | 0.999 | 0.999 | 0.807 |
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 109 with the SMILES code CCN(CC)C1=CC=C(C=C1)C(=O)NN |