5P6I
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 279
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 | 45.252, 73.096, 52.715 |
Unit cell angles | 90.00, 109.31, 90.00 |
Refinement procedure
Resolution | 29.454 - 1.198 |
R-factor | 0.1331 |
Rwork | 0.132 |
R-free | 0.14520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.189 |
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] | 42.707 | 1.270 | |
High resolution limit [Å] | 1.200 | 3.580 | 1.200 |
Rmerge | 0.059 | 0.030 | 0.568 |
Rmeas | 0.069 | 0.036 | 0.662 |
Total number of observations | 371690 | ||
Number of reflections | 99449 | 3867 | 15337 |
<I/σ(I)> | 12.83 | 40.97 | 2.35 |
Completeness [%] | 97.9 | 99.2 | 93.8 |
Redundancy | 3.737 | ||
CC(1/2) | 0.999 | 0.998 | 0.784 |
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 279 with the SMILES code FC1=CC=C(C=C1)N1C(Cl)=NN=C1C1CC1 |