3SEM
SEM5 SH3 DOMAIN COMPLEXED WITH PEPTOID INHIBITOR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 123 |
Detector technology | IMAGE PLATE |
Collection date | 1997-04-01 |
Detector | RIGAKU RAXIS IV |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 27.050, 68.530, 35.020 |
Unit cell angles | 90.00, 93.86, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.200 |
R-factor | 0.248 |
Rwork | 0.248 |
R-free | 0.31000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1sem |
RMSD bond length | 0.006 |
RMSD bond angle | 1.124 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | X-PLOR (3.843) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.083 * | 0.434 * |
Number of reflections | 61158 | |
Completeness [%] | 90.5 | 64.2 |
Redundancy | 4 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | unknown * | 8 | pH 8.0 |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | 1 | ammonium phosphate | 50 (%sat) |