5P2Y
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 151
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 | 45.262, 73.015, 52.695 |
Unit cell angles | 90.00, 109.34, 90.00 |
Refinement procedure
Resolution | 42.708 - 1.639 |
R-factor | 0.1379 |
Rwork | 0.136 |
R-free | 0.18000 |
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] | 42.708 | 1.740 | |
High resolution limit [Å] | 1.640 | 4.890 | 1.640 |
Rmerge | 0.093 | 0.030 | 0.527 |
Rmeas | 0.106 | 0.034 | 0.605 |
Total number of observations | 167146 | ||
Number of reflections | 39693 | 1540 | 6379 |
<I/σ(I)> | 14.54 | 41.1 | 3.33 |
Completeness [%] | 99.7 | 99 | 99.4 |
Redundancy | 4.21 | ||
CC(1/2) | 0.997 | 0.998 | 0.816 |
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 151 with the SMILES code CN(CN1C=NN=C1C#N)CC1=CC=CC=C1C |