5P0B
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 58
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.8912 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.174, 72.773, 52.528 |
Unit cell angles | 90.00, 109.67, 90.00 |
Refinement procedure
Resolution | 25.419 - 1.630 |
R-factor | 0.1397 |
Rwork | 0.137 |
R-free | 0.18400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.136 |
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] | 42.538 | 1.730 | |
High resolution limit [Å] | 1.630 | 4.860 | 1.630 |
Rmerge | 0.057 | 0.022 | 0.317 |
Rmeas | 0.065 | 0.025 | 0.365 |
Total number of observations | 165316 | ||
Number of reflections | 39838 | 1522 | 6417 |
<I/σ(I)> | 20.08 | 50.35 | 4.35 |
Completeness [%] | 99.4 | 97.2 | 99.2 |
Redundancy | 4.149 | ||
CC(1/2) | 0.999 | 0.999 | 0.903 |
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 58 with the SMILES code CN1N=C(C)C=C1CN |