5OZA
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 21
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) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.526, 72.942, 53.189 |
Unit cell angles | 90.00, 109.79, 90.00 |
Refinement procedure
Resolution | 36.471 - 1.490 |
R-factor | 0.1371 |
Rwork | 0.135 |
R-free | 0.17470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.181 |
Data reduction software | HKL-2000 |
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] | 50.000 | 50.000 | 1.520 |
High resolution limit [Å] | 1.490 | 4.040 | 1.490 |
Rmerge | 0.061 | 0.030 | 0.355 |
Total number of observations | 109799 | ||
Number of reflections | 47545 | ||
<I/σ(I)> | 12.4 | ||
Completeness [%] | 89.9 | 80.4 | 91.3 |
Redundancy | 2.3 | 2.5 | 2 |
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 21 with the SMILES code CC1=CC=CC(C)=C1NC(=O)C1=CC=C2N=NSC2=C1 |