5P5F
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 240
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 | 2014-05-09 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.224, 72.952, 52.731 |
Unit cell angles | 90.00, 109.55, 90.00 |
Refinement procedure
Resolution | 28.042 - 1.298 |
R-factor | 0.1411 |
Rwork | 0.140 |
R-free | 0.16390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.192 |
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] | 42.616 | 1.380 | |
High resolution limit [Å] | 1.300 | 3.880 | 1.300 |
Rmerge | 0.064 | 0.038 | 0.478 |
Rmeas | 0.073 | 0.044 | 0.548 |
Total number of observations | 323953 | ||
Number of reflections | 76485 | 3003 | 11607 |
<I/σ(I)> | 12.84 | 30.27 | 2.92 |
Completeness [%] | 96.1 | 98.1 | 90.5 |
Redundancy | 4.235 | ||
CC(1/2) | 0.998 | 0.997 | 0.864 |
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 240 with the SMILES code CNCC1=NC=CN1C |