5BUI
ERK2 complexed with 2-pyridiyl 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 | 2011-09-07 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.830, 71.250, 120.060 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.700 - 2.120 |
R-factor | 0.172 |
Rwork | 0.169 |
R-free | 0.22180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ojg |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.910 | 2.230 |
High resolution limit [Å] | 2.120 | 2.120 |
Rmerge | 0.068 | 0.372 |
Number of reflections | 21369 | |
<I/σ(I)> | 14.2 | 3.5 |
Completeness [%] | 97.3 | 95.1 |
Redundancy | 4.3 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | RESERVOIR SOLUTION : 200MM CALCIUM ACETATE; 20% PEG3350 PROTEIN SOLUTION : 20.7MG/ML IN 20MM TRIS PH 7.5, 150MM NACL,1MM TCEP(NO GLYCEROL) FORMATION METHOD : CO-CRYSTALLIZATION PROTOCOL : COMPOUND (NVP-LLG040) WAS INCUBATED WITH THE PROTEIN AT 1MM FINAL CONCENTRATION BEFORE SETUP. EQUAL VOLUMES OF PROTEIN AND CRYSTALLANT WERE ADDED TO COVERSLIP METHOD: VAPOR DIFFUSION - HANGING DROP TEMPERATURE: 291.0 CRYO PROTOCOL: MOTHER LIQUOR (200MM CALCIUM ACETATE; 20% PEG3350) + 20% GLYCEROL |