5MZL
Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule N-quinolin-5-ylpyridine-3-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-07-03 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.873 |
Spacegroup name | P 65 |
Unit cell lengths | 97.942, 97.942, 80.162 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.410 - 1.955 |
R-factor | 0.1584 |
Rwork | 0.157 |
R-free | 0.18340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3we8 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.591 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.070 |
High resolution limit [Å] | 1.955 | 1.955 |
Rmeas | 0.046 | |
Number of reflections | 31579 | 5033 |
<I/σ(I)> | 24.44 | 5.01 |
Completeness [%] | 99.6 | 98.5 |
Redundancy | 6.19 | 6.07 |
CC(1/2) | 0.990 | 0.900 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | HEPES NaCl Glycerol DTT BIS-TRIS-propane PEG3350 Ethylene-glycol DMSO |