7TCL
Crystal structure of P.IsnB complexed with tyrosine isonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-03-15 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.03314 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.868, 58.375, 102.589 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.850 - 1.970 |
R-factor | 0.1845 |
Rwork | 0.182 |
R-free | 0.21240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ylm |
RMSD bond length | 0.007 |
RMSD bond angle | 0.815 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18rc3_3805) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.010 |
High resolution limit [Å] | 1.970 | 5.370 | 1.980 |
Rmerge | 0.114 | 0.062 | 0.713 |
Rmeas | 0.124 | 0.067 | 0.795 |
Rpim | 0.048 | 0.026 | 0.345 |
Number of reflections | 21617 | 1192 | 1054 |
<I/σ(I)> | 4.5 | ||
Completeness [%] | 99.4 | 98.1 | 99.5 |
Redundancy | 6.3 | 6 | 5 |
CC(1/2) | 0.996 | 0.702 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1M MES pH 6.5, 0.2M Ammonium Sulfate, 30% PEG 5000 MME |