4LL5
Crystal Structure of Pim-1 in complex with the fluorescent compound SKF86002
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-09-16 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.95 |
Spacegroup name | P 65 |
Unit cell lengths | 98.650, 98.650, 80.270 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.717 - 2.000 |
R-factor | 0.1693 |
Rwork | 0.168 |
R-free | 0.18940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3uix |
RMSD bond length | 0.003 |
RMSD bond angle | 0.702 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER (2.5.1) |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 85.433 | 42.717 | 2.110 |
High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
Rmerge | 0.096 | 0.400 | |
Rmeas | 0.101 | 0.419 | |
Rpim | 0.030 | 0.124 | |
Total number of observations | 11002 | 49094 | |
Number of reflections | 29928 | ||
<I/σ(I)> | 15.6 | 25.9 | 6.4 |
Completeness [%] | 99.4 | 99.7 | 98.9 |
Redundancy | 11.2 | 11.1 | 11.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 100mM CITRATE BUFFER PH 5.5, 200mM NACL, 1M NH4HPO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K |