5P2J
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 137
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 | 45.268, 73.317, 52.801 |
Unit cell angles | 90.00, 109.32, 90.00 |
Refinement procedure
Resolution | 21.942 - 1.559 |
R-factor | 0.1438 |
Rwork | 0.142 |
R-free | 0.18230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.157 |
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] | 42.719 | 1.650 | |
High resolution limit [Å] | 1.560 | 4.650 | 1.560 |
Rmerge | 0.081 | 0.028 | 0.618 |
Rmeas | 0.093 | 0.032 | 0.711 |
Total number of observations | 193060 | ||
Number of reflections | 46280 | 1789 | 7358 |
<I/σ(I)> | 13.13 | 41.64 | 2.41 |
Completeness [%] | 99.5 | 98.9 | 98.8 |
Redundancy | 4.171 | ||
CC(1/2) | 0.998 | 0.999 | 0.748 |
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 137 with the SMILES code ClC1=CC=C(C=C1)[C@@H](NC(=O)C1=CN=CC=N1)C1CC1 |