5P1W
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 115
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 | 2013-01-23 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.365, 73.388, 53.157 |
Unit cell angles | 90.00, 109.72, 90.00 |
Refinement procedure
Resolution | 25.019 - 1.230 |
R-factor | 0.1314 |
Rwork | 0.130 |
R-free | 0.15070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
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] | 42.704 | 1.300 | |
High resolution limit [Å] | 1.230 | 3.680 | 1.230 |
Rmerge | 0.047 | 0.022 | 0.449 |
Rmeas | 0.054 | 0.025 | 0.556 |
Total number of observations | 362359 | ||
Number of reflections | 92042 | 3600 | 12517 |
<I/σ(I)> | 17.92 | 57.47 | 2.51 |
Completeness [%] | 96.8 | 98.4 | 81.8 |
Redundancy | 3.936 | ||
CC(1/2) | 0.999 | 0.999 | 0.766 |
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 115 with the SMILES code CCOC(=O)C1=CC=CC(N)=C1 |