5P6A
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 271
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 | 2013-07-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.316, 73.068, 52.803 |
Unit cell angles | 90.00, 109.42, 90.00 |
Refinement procedure
Resolution | 42.738 - 1.158 |
R-factor | 0.1315 |
Rwork | 0.131 |
R-free | 0.14380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.207 |
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] | 42.738 | 1.230 | |
High resolution limit [Å] | 1.160 | 3.470 | 1.160 |
Rmerge | 0.048 | 0.028 | 0.475 |
Rmeas | 0.056 | 0.033 | 0.564 |
Total number of observations | 407385 | ||
Number of reflections | 111640 | 4286 | 17669 |
<I/σ(I)> | 14.45 | 47.03 | 2.43 |
Completeness [%] | 99.2 | 99.6 | 97.3 |
Redundancy | 3.649 | ||
CC(1/2) | 0.999 | 0.998 | 0.793 |
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 271 with the SMILES code O=C(NCC1CC1)C1=CC2=C(CCC2)S1 |