5OZD
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 24
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) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.350, 73.031, 52.744 |
Unit cell angles | 90.00, 109.58, 90.00 |
Refinement procedure
Resolution | 36.879 - 1.370 |
R-factor | 0.1224 |
Rwork | 0.121 |
R-free | 0.14330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.183 |
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] | 42.727 | 1.450 | |
High resolution limit [Å] | 1.370 | 4.090 | 1.370 |
Rmerge | 0.032 | 0.013 | 0.230 |
Rmeas | 0.037 | 0.015 | 0.291 |
Total number of observations | 257997 | ||
Number of reflections | 65656 | 2601 | 8888 |
<I/σ(I)> | 26.73 | 76.8 | 4.05 |
Completeness [%] | 96.5 | 99.4 | 81 |
Redundancy | 3.929 | ||
CC(1/2) | 1.000 | 1.000 | 0.901 |
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 24 with the SMILES code C[C@@H]1CC(=O)C2=C(C1)N=C(NC[C@H]1CCCO1)N=C2 |