4CGI
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-03-31 |
Detector | ADSC CCD |
Spacegroup name | P 31 |
Unit cell lengths | 71.050, 71.050, 66.380 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 35.550 - 2.070 |
R-factor | 0.18462 |
Rwork | 0.183 |
R-free | 0.21127 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3zsq |
RMSD bond length | 0.007 |
RMSD bond angle | 1.751 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.100 | 2.180 |
High resolution limit [Å] | 2.070 | 2.070 |
Rmerge | 0.110 | 0.760 |
Number of reflections | 22839 | |
<I/σ(I)> | 9.4 | 2 |
Completeness [%] | 100.0 | 100 |
Redundancy | 5.3 | 5.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.5 | THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE BUFFER PH 5.0 TO 5.5. |