5P02
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 49
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 | 45.494, 72.621, 52.616 |
Unit cell angles | 90.00, 108.77, 90.00 |
Refinement procedure
Resolution | 37.047 - 1.487 |
R-factor | 0.1416 |
Rwork | 0.140 |
R-free | 0.17960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.226 |
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] | 43.073 | 1.580 | |
High resolution limit [Å] | 1.490 | 4.440 | 1.490 |
Rmerge | 0.053 | 0.021 | 0.395 |
Rmeas | 0.061 | 0.024 | 0.456 |
Total number of observations | 220764 | ||
Number of reflections | 52877 | 2048 | 8285 |
<I/σ(I)> | 18.61 | 53.78 | 3.4 |
Completeness [%] | 99.3 | 99.2 | 96.4 |
Redundancy | 4.175 | ||
CC(1/2) | 0.999 | 0.999 | 0.876 |
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 49 with the SMILES code CC(C)CN1C(C)=C(C)C2=C1N=CN1N=C(C)N=C21 |