5P5B
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 236
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 | 45.326, 72.966, 52.673 |
Unit cell angles | 90.00, 109.27, 90.00 |
Refinement procedure
Resolution | 42.786 - 1.209 |
R-factor | 0.1308 |
Rwork | 0.130 |
R-free | 0.14420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.203 |
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] | 42.786 | 1.280 | |
High resolution limit [Å] | 1.210 | 3.620 | 1.210 |
Rmerge | 0.052 | 0.039 | 0.224 |
Rmeas | 0.060 | 0.045 | 0.275 |
Total number of observations | 350067 | ||
Number of reflections | 96832 | 3750 | 14290 |
<I/σ(I)> | 13.67 | 34.64 | 3.62 |
Completeness [%] | 98.1 | 98.7 | 89.8 |
Redundancy | 3.615 | ||
CC(1/2) | 0.998 | 0.996 | 0.921 |
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 236 with the SMILES code CNCC1=CC(=CC=C1Cl)[N+]([O-])=O |