4R80
Crystal Structure of a De Novo Designed Beta Sheet Protein, Cystatin Fold, Northeast Structural Genomics Consortium (NESG) Target OR486
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X4C |
Synchrotron site | NSLS |
Beamline | X4C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-08-11 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.97916 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 56.139, 70.619, 41.040 |
Unit cell angles | 90.00, 113.16, 90.00 |
Refinement procedure
Resolution | 33.818 - 2.445 |
R-factor | 0.222 |
Rwork | 0.218 |
R-free | 0.25600 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.584 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.671 | 2.480 |
High resolution limit [Å] | 2.445 | 2.440 |
Rmerge | 0.052 | 0.060 |
Number of reflections | 5311 | |
<I/σ(I)> | 33.87 | |
Completeness [%] | 93.1 | 42.8 |
Redundancy | 2.3 | 1.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 295 | Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5), 10mg/ml. Reservoir solution:0.1 M NaH2PO4, 0.1 M Na Acetate, pH 5.5, 28% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 295K |