5BUJ
ERK2 complexed with a N-H tetrahydroazaindazole
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-05-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.810, 71.266, 120.069 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.450 - 1.850 |
R-factor | 0.173 |
Rwork | 0.171 |
R-free | 0.20640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1QNZC |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | BUSTER (2.11.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.920 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.078 | 0.707 |
Number of reflections | 32649 | |
<I/σ(I)> | 20.4 | 2.08 |
Completeness [%] | 99.9 | 98.8 |
Redundancy | 5.9 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | RESERVOIR SOLUTION: 20% PEG 3350, 20MM MAGNESIUM FORMATE, PROTEIN SOLUTION 20MM TRIS PH 7.5, 150 MM NACL, 1MM TCEP FORMATION METHOD: SOAKING PROTOCOL: Low affinity compound WAS INCUBATED WITH THE PROTEIN AT 2MM FINAL CONCENTRATION BEFORE SETUP. EQUAL VOLUMES OF PROTEIN AND CRYSTALLANT WERE ADDED TO COVER-SLIP. CRYSTAL APPEAR AFTER SEVEAL DAYS. EXCHANGE SOAKING WAS PERFORMED USING 2MM COMPOUND AT LEAST OVERNIGHT. METHOD: VAPOR DIFFUSION - HANGING DROP TEMPERATURE: 291.0 CRYO PROTOCOL: MOTHER LIQUOR (200MM AMMONIUM SULFATE; 30% PEG MME 5K) + 20% GLYCEROL |