5OZP
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 36
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 | 2012-09-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.396, 73.846, 53.251 |
Unit cell angles | 90.00, 110.10, 90.00 |
Refinement procedure
Resolution | 35.114 - 1.490 |
R-factor | 0.1383 |
Rwork | 0.137 |
R-free | 0.16930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.170 |
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] | 42.630 | 1.580 | |
High resolution limit [Å] | 1.490 | 4.450 | 1.490 |
Rmerge | 0.046 | 0.015 | 0.397 |
Rmeas | 0.053 | 0.018 | 0.458 |
Total number of observations | 223047 | ||
Number of reflections | 53772 | 2073 | 8643 |
<I/σ(I)> | 21.67 | 68.89 | 3.47 |
Completeness [%] | 99.6 | 99.1 | 99.3 |
Redundancy | 4.148 | ||
CC(1/2) | 0.999 | 1.000 | 0.873 |
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 36 with the SMILES code NC1=NC2=C(S1)C=C(C=C2)C(=O)N1CCOCC1 |