6BLN
BTK complex with compound 13
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 | 107.823, 107.823, 41.866 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 33.066 - 1.300 |
R-factor | 0.1571 |
Rwork | 0.156 |
R-free | 0.17640 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.217 |
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 | 1.320 |
High resolution limit [Å] | 1.300 | 3.530 | 1.300 |
Rmerge | 0.046 | 0.021 | 0.773 |
Rmeas | 0.050 | 0.023 | 0.868 |
Rpim | 0.019 | 0.008 | 0.384 |
Number of reflections | 66729 | 3455 | 2602 |
<I/σ(I)> | 11.5 | ||
Completeness [%] | 97.3 | 96.9 | 77.5 |
Redundancy | 6.7 | 7.1 | 4.4 |
CC(1/2) | 1.000 | 0.574 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 277 | PEG 10000, Li2SO4, pH 7.0 |