5OZJ
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 30
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 | 45.252, 73.238, 52.605 |
Unit cell angles | 90.00, 109.44, 90.00 |
Refinement procedure
Resolution | 29.461 - 1.489 |
R-factor | 0.1364 |
Rwork | 0.135 |
R-free | 0.16780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.174 |
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] | 42.672 | 1.580 | |
High resolution limit [Å] | 1.490 | 4.440 | 1.490 |
Rmerge | 0.054 | 0.017 | 0.398 |
Rmeas | 0.062 | 0.019 | 0.459 |
Total number of observations | 219965 | ||
Number of reflections | 52721 | 2040 | 8351 |
<I/σ(I)> | 19.83 | 62.22 | 3.35 |
Completeness [%] | 99.4 | 99.2 | 97.9 |
Redundancy | 4.172 | ||
CC(1/2) | 0.999 | 1.000 | 0.878 |
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 30 with the SMILES code CC1=NC2=CC=CC=C2C(=O)N1NC(=O)C1CC1 |