3COJ
Crystal Structure of the BRCT Domains of Human BRCA1 in Complex with a Phosphorylated Peptide from Human Acetyl-CoA Carboxylase 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X4A |
Synchrotron site | NSLS |
Beamline | X4A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-10-21 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.97905 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 83.330, 181.513, 194.643 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.890 - 3.210 |
R-factor | 0.2597 |
Rwork | 0.257 |
R-free | 0.30750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1jnx |
RMSD bond length | 0.008 |
RMSD bond angle | 1.162 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | SnB (THEN SOLVE/RESOLVE) |
Refinement software | REFMAC (5.2.0003) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 3.310 |
High resolution limit [Å] | 3.200 | 3.200 |
Rmerge | 0.118 | 0.391 |
Number of reflections | 42426 | |
<I/σ(I)> | 7.7876 | 2.843 |
Completeness [%] | 92.5 | 83.5 |
Redundancy | 3.2 | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 294 | 100 mM sodium acetate (pH 4.5), 25-27% (v/v) PEG400, and 200 mM calcium acetate, VAPOR DIFFUSION, SITTING DROP, temperature 294K |