5P1Y
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 117
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 | 45.295, 73.085, 52.802 |
Unit cell angles | 90.00, 109.52, 90.00 |
Refinement procedure
Resolution | 22.272 - 1.518 |
R-factor | 0.1601 |
Rwork | 0.158 |
R-free | 0.19650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.190 |
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] | 42.690 | 1.610 | |
High resolution limit [Å] | 1.520 | 4.530 | 1.520 |
Rmerge | 0.102 | 0.048 | 0.640 |
Rmeas | 0.118 | 0.056 | 0.731 |
Total number of observations | 204833 | ||
Number of reflections | 48823 | 1884 | 7647 |
<I/σ(I)> | 10.3 | 26.94 | 2.34 |
Completeness [%] | 97.2 | 96.9 | 94.4 |
Redundancy | 4.195 | ||
CC(1/2) | 0.996 | 0.994 | 0.780 |
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 117 with the SMILES code N\C(=N/O)C1=CC(Br)=CC=C1 |