4LBY
Identifying ligand binding hot spots in proteins using brominated fragments
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ENRAF-NONIUS FR571 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 147.480, 98.380, 39.650 |
Unit cell angles | 90.00, 95.85, 90.00 |
Refinement procedure
Resolution | 33.350 - 2.692 |
R-factor | 0.1584 |
Rwork | 0.156 |
R-free | 0.20730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4h9g |
RMSD bond length | 0.008 |
RMSD bond angle | 1.162 |
Data scaling software | Aimless (0.1.29) |
Phasing software | PHASER (2.5.4) |
Refinement software | PHENIX (dev_1370) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.350 | 2.760 |
High resolution limit [Å] | 2.690 | 2.690 |
Rmerge | 0.115 | 0.639 |
Total number of observations | 4290 | |
Number of reflections | 15665 | |
<I/σ(I)> | 12.6 | 2.3 |
Completeness [%] | 95.1 | 94.8 |
Redundancy | 1.8 | 1.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.6 | 292 | 1.8M ammonium sulfate, 15% sucrose, 0.1M Tris-HCl, pH 7.6, VAPOR DIFFUSION, SITTING DROP, temperature 292K |