6BKW
BTK complex with compound 12
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2008-09-22 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.07230 |
Spacegroup name | P 61 |
Unit cell lengths | 108.765, 108.765, 41.863 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 31.289 - 1.499 |
R-factor | 0.1638 |
Rwork | 0.163 |
R-free | 0.18950 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.113 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.000 | 35.000 | 1.530 |
High resolution limit [Å] | 1.499 | 4.070 | 1.500 |
Rmerge | 0.077 | 0.052 | 0.543 |
Rmeas | 0.089 | 0.062 | 0.736 |
Rpim | 0.044 | 0.033 | 0.493 |
Number of reflections | 43469 | 2317 | 1428 |
<I/σ(I)> | 11.1 | ||
Completeness [%] | 95.3 | 96.9 | 63.5 |
Redundancy | 3.9 | 3.5 | 1.5 |
CC(1/2) | 0.995 | 0.449 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7 | 277 | PEG 10000, Li2SO4, pH 7.0 |