3TZS
Crystal structure of Neutrophil gelatinase-associated lipocalin NGAL (C87S mutant) in complex with fragment 1026, phenylurea
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-08-12 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.03322 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 115.350, 115.350, 119.890 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.450 |
R-factor | 0.1891 |
Rwork | 0.187 |
R-free | 0.22470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3tf6 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.504 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.510 | |
High resolution limit [Å] | 2.450 | 10.960 | 2.450 |
Rmerge | 0.121 | 0.070 | 0.543 |
Number of reflections | 30248 | 387 | 2189 |
<I/σ(I)> | 11.49 | 19.95 | 3.64 |
Completeness [%] | 99.7 | 93.9 | 99.8 |
Redundancy | 6.2 | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 291 | HosaA.18070.a protein at 10 mg/mL against 1.3M Ammonium sulfate, 0.2M Lithium sulfate, 50mM sodium chloride, 0.1M sodium acetate with 15% glycerol as cryo-protectant, crystal tracking ID 224571a10, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |