4AHR
Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification
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 | 2008-03-14 |
Detector | ADSC QUANTUM 210r |
Spacegroup name | P 31 |
Unit cell lengths | 70.981, 70.981, 66.611 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 66.670 - 1.900 |
R-factor | 0.19605 |
Rwork | 0.194 |
R-free | 0.23441 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1bi4 |
RMSD bond length | 0.020 |
RMSD bond angle | 2.040 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 61.400 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.100 | 0.530 |
Number of reflections | 29399 | |
<I/σ(I)> | 12.7 | 2.3 |
Completeness [%] | 99.3 | 95.3 |
Redundancy | 4.7 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | PROTEIN: 5.5MG/ML IN 40MM TRIS BUFFER AT PH 8.0, 250MM NACL, 30MM MGCL2, 5MM DTT. CRYSTALLANT: 100MM SODIUM ACETATE PH 5.0 TO 5.5, 1.2 TO 1.5M AMMONIUM SULFATE AT 20C IN SITTING DROP PLATES. FRAGMENTS WERE SOAKED INTO PREFORMED CRYSTALS 24-48 HOURS PRIOR TO DATA COLLECTION. |