5P5M
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 247
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 | PIXEL |
Collection date | 2013-04-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.332, 73.095, 52.731 |
Unit cell angles | 90.00, 109.39, 90.00 |
Refinement procedure
Resolution | 42.761 - 1.180 |
R-factor | 0.1246 |
Rwork | 0.124 |
R-free | 0.13660 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.218 |
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] | 42.761 | 1.250 | |
High resolution limit [Å] | 1.180 | 3.530 | 1.180 |
Rmerge | 0.054 | 0.032 | 0.280 |
Rmeas | 0.064 | 0.038 | 0.351 |
Total number of observations | 361917 | ||
Number of reflections | 101460 | 4003 | 12873 |
<I/σ(I)> | 12.63 | 39.65 | 2.85 |
Completeness [%] | 95.3 | 98.1 | 75 |
Redundancy | 3.567 | ||
CC(1/2) | 0.998 | 0.997 | 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 247 with the SMILES code CC1=CC=C(C=C1)C(=O)NCC1=NN=C2C=CC=CN12 |