5P1K
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 103
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 21 21 21 |
Unit cell lengths | 45.195, 72.528, 104.051 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.274 - 1.549 |
R-factor | 0.1445 |
Rwork | 0.142 |
R-free | 0.18330 |
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] | 45.195 | 1.640 | |
High resolution limit [Å] | 1.550 | 4.620 | 1.550 |
Rmerge | 0.067 | 0.024 | 0.420 |
Rmeas | 0.071 | 0.026 | 0.449 |
Total number of observations | 404922 | ||
Number of reflections | 50445 | 2071 | 8029 |
<I/σ(I)> | 23.08 | 61.49 | 5.12 |
Completeness [%] | 99.9 | 99.6 | 99.7 |
Redundancy | 8.026 | ||
CC(1/2) | 0.999 | 1.000 | 0.927 |
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 103 with the SMILES code NNC(=O)CC1=CC=C(F)C=C1 |