4MPW
Human beta-tryptase co-crystal structure with [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-02-16 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.075 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 78.087, 78.087, 164.980 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.670 - 1.950 |
R-factor | 0.1659 |
Rwork | 0.164 |
R-free | 0.20560 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.018 |
RMSD bond angle | 2.032 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.020 |
High resolution limit [Å] | 1.950 | 4.200 | 1.950 |
Rmerge | 0.088 | 0.045 | 0.439 |
Number of reflections | 43348 | ||
<I/σ(I)> | 7.8 | ||
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 5.4 | 5.1 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 298 | 1.9 mg/mL protein incubated with compound 4A 30 minutes on ice prior to setup with 30% PEG1500, 0.1 M sodium acetate, pH 4.6, 0.2 M ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 298K |