1JKQ
Testing the Water-Mediated HIN Recombinase DNA Recognition by Systematic Mutations
Experimental procedure
Experimental method | MOLECULAR REPLACEMENT WITH 1IJW HAVING THE PROPER DNA SUBSTITUTIONS AS THE STARTING MODEL. |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X25 |
Synchrotron site | NSLS |
Beamline | X25 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 1997-09-01 |
Detector | MAR scanner 300 mm plate |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 85.158, 82.656, 45.124 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.300 - 2.860 |
R-factor | 0.2556 |
Rwork | 0.256 |
R-free | 0.32810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ijw |
RMSD bond length | 0.009 |
RMSD bond angle | 1.600 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.300 | 2.990 |
High resolution limit [Å] | 2.860 | 2.860 |
Rmerge | 0.076 * | 0.188 * |
Number of reflections | 3502 | |
<I/σ(I)> | 15.26 | 3 |
Completeness [%] | 89.6 | 80.8 * |
Redundancy | 12 | 2.04 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, sitting drop * | 8.5 | 4 * | HANGING DROP VAPOR DIFFUSION AT 4C, WITH INITIAL CONCENTRATION IN DROP OF 0.10 MM DNA, 0.06 MM HIN, 20 MM HEPES (PH 7.5), 20 MM CACL2, 33 MM NACL, 5.0% V/V PEG400, AND 1.56 MM NA CACODYLATE. RESERVOIR SOLUTION CONTAINS 100 MM HEPES (PH 7.5), 100 MM CACL2, 100 MM NACL, AND 25% PEG400. CONCENTRATION OF PEG400 IN RESERVOIR SOLUTION WAS INCREASED IN 5% INCREMENTS TO 35%., pH 8.50, VAPOR DIFFUSION, HANGING DROP |
Crystallization Reagents
ID | crystal ID | solution ID | reagent name | concentration | details |
1 | 1 | 1 | DNA | ||
10 | 1 | 2 | NaCl | ||
11 | 1 | 2 | PEG 400 | ||
2 | 1 | 1 | HIN | ||
3 | 1 | 1 | HEPES | ||
4 | 1 | 1 | CaCl2 | ||
5 | 1 | 1 | NaCl | ||
6 | 1 | 1 | PEG 400 | ||
7 | 1 | 1 | sodium cacodylate | ||
8 | 1 | 2 | HEPES | ||
9 | 1 | 2 | CaCl2 |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | reservoir | 100 (mM) | pH8.5 | |
2 | 1 | reservoir | PEG400 | 25 (%) |