2ING
X-ray Structure of the BRCA1 BRCT mutant M1775K
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X12B |
Synchrotron site | NSLS |
Beamline | X12B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-09-20 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.000 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 114.340, 114.340, 119.878 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 3.600 |
R-factor | 0.251 |
Rwork | 0.247 |
R-free | 0.30200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1n5o |
RMSD bond length | 0.014 |
RMSD bond angle | 1.635 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 50.000 | 3.730 |
High resolution limit [Å] | 3.600 | 7.750 | 3.600 |
Rmerge | 0.093 | 0.054 | 0.530 |
Number of reflections | 5744 | ||
<I/σ(I)> | 10.7 | ||
Completeness [%] | 99.9 | 99.2 | 100 |
Redundancy | 27.5 | 22.8 | 28.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.7 | 291 | 1.4M Ammonium sulfate, 20mM Cobalt chloride, 100mM 2-(N-Morpholino) ethanesulfonic acid, pH 6.7, VAPOR DIFFUSION, SITTING DROP, temperature 291K |