5P76
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 303
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 | 45.278, 73.334, 52.674 |
Unit cell angles | 90.00, 109.45, 90.00 |
Refinement procedure
Resolution | 34.797 - 1.039 |
R-factor | 0.1233 |
Rwork | 0.123 |
R-free | 0.13350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.205 |
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] | 42.694 | 1.100 | |
High resolution limit [Å] | 1.040 | 3.110 | 1.040 |
Rmerge | 0.036 | 0.020 | 0.456 |
Rmeas | 0.042 | 0.023 | 0.545 |
Total number of observations | 541087 | ||
Number of reflections | 146206 | 5884 | 19675 |
<I/σ(I)> | 17.19 | 58.69 | 2.3 |
Completeness [%] | 93.9 | 99 | 78.3 |
Redundancy | 3.7 | ||
CC(1/2) | 0.999 | 0.999 | 0.810 |
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 303 with the SMILES code COC(=O)[C@@H]1SC2=CC=CC=C2NC1=O |