6NTT
X-ray Crystal Structure of Soybean Trypsin Inhibitor (Kunitz) Complexed with 1,5-Disulfonyl Naphthalene
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 173 |
Detector technology | CCD |
Collection date | 2012-06-20 |
Detector | MAR CCD 130 mm |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.880, 64.680, 69.080 |
Unit cell angles | 90.00, 97.52, 90.00 |
Refinement procedure
Resolution | 32.610 - 2.400 |
R-factor | 0.21376 |
Rwork | 0.209 |
R-free | 0.30595 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1avu |
RMSD bond length | 0.005 |
RMSD bond angle | 1.284 |
Data reduction software | CrystalClear |
Data scaling software | CrystalClear |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 32.610 | 2.450 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.122 | 0.481 |
Rmeas | 0.136 | 0.538 |
Number of reflections | 13649 | |
<I/σ(I)> | 4.7 | 2.2 |
Completeness [%] | 99.0 | 85 |
Redundancy | 4.7 | 4.5 |
CC(1/2) | 0.990 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | Lyophilized protein dissolved in water to 25 mg/ml. Sitting drop vapor diffusion against reservoirs of 25% PEG 3350 with 0.10 M MES buffer ph 6.5. 3 ul drops composed of equal amounts of protein stock solution and reservoir supplemented with 0.10 M 1,5-Disulfonyl Naphthalene. Crystallization time about 2 weeks. |