4Q9I
P-glycoprotein cocrystallised with QZ-Ala
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-07-24 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97958 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.642, 138.398, 183.712 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 91.856 - 3.781 |
R-factor | 0.2649 |
Rwork | 0.263 |
R-free | 0.29530 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.765 |
Data scaling software | SCALA (3.3.20) |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 91.856 | 91.856 | 4.010 |
High resolution limit [Å] | 3.781 | 12.020 | 3.800 |
Rmerge | 0.066 | 0.684 | |
Rmeas | 0.105 | ||
Rpim | 0.034 | 0.024 | 0.258 |
Total number of observations | 198281 | 5694 | 24718 |
Number of reflections | 22299 | ||
<I/σ(I)> | 11.9 | 28.5 | 2.8 |
Completeness [%] | 99.6 | 88.4 | 99.9 |
Redundancy | 8.9 | 8.1 | 7.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7 | 277.15 | PEG 600, Li2O4S, HEPES, EDTA, pH 7, vapor diffusion, temperature 277.15K |