2C4L
Structure of Neuraminidase Subtype N9 Complexed with 30 MM Sialic Acid (NANA, NEU5AC), Crystal Soaked for 24 Hours at 291 K and Finally Backsoaked for 30 Min in a Cryoprotectant Solution which did not contain NEU5AC
X-RAY DIFFRACTION
Starting Model(s)
Initial Refinement Model(s) | |||
---|---|---|---|
Type | Source | Accession Code | Details |
experimental model | PDB | 7NN9 | PDB ENTRY 7NN9 |
Crystallization
Crystalization Experiments | ||||
---|---|---|---|---|
ID | Method | pH | Temperature | Details |
1 | 6.8 | PROTEIN WAS CRYSTALLISED FROM 1.9M POTASSIUM PHOSPHATE PH 6.8, THEN SOAKED FOR 24 HOURS IN 30 MM NEU5AC AND FINALLY BACKSOAKED FOR 30 MIN IN A CRYOPROTECTANT SOLUTION WHICH DID NOT CONTAIN NEU5AC |
Crystal Properties | |
---|---|
Matthews coefficient | Solvent content |
2.94 | 58.15 |
Crystal Data
Unit Cell | |
---|---|
Length ( Å ) | Angle ( ˚ ) |
a = 181.178 | α = 90 |
b = 181.178 | β = 90 |
c = 181.178 | γ = 90 |
Symmetry | |
---|---|
Space Group | I 4 3 2 |
Diffraction
Diffraction Experiment | ||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
1 | 1 | x-ray | 100 | IMAGE PLATE | MAR scanner 345 mm plate | CONFOCAL OSMIC BLUE | 2004-06-11 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
---|---|---|---|---|---|
ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | ROTATING ANODE | RIGAKU RU200H |
Data Collection
Overall | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | R Merge I (Observed) | Net I Over Average Sigma (I) | Redundancy | Number Reflections (All) | Number Reflections (Observed) | Observed Criterion Sigma (F) | Observed Criterion Sigma (I) | B (Isotropic) From Wilson Plot | ||||||||
1 | 2.15 | 42.7 | 100 | 0.11 | 6.1 | 10.7 | 27820 | 19.68 |
Highest Resolution Shell | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | R Merge I (Observed) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | |||||||||||
1 | 2.15 | 2.21 | 100 | 0.34 | 2.2 | 10.6 |
Refinement
Statistics | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Diffraction ID | Structure Solution Method | Cross Validation method | Starting model | Resolution (High) | Resolution (Low) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (Observed) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | ||||||
X-RAY DIFFRACTION | MOLECULAR REPLACEMENT | THROUGHOUT | PDB ENTRY 7NN9 | 2.15 | 42.7 | 26370 | 1396 | 100 | 0.157 | 0.155 | 0.196 | RANDOM | 15.06 |
Temperature Factor Modeling | ||||||
---|---|---|---|---|---|---|
Anisotropic B[1][1] | Anisotropic B[1][2] | Anisotropic B[1][3] | Anisotropic B[2][2] | Anisotropic B[2][3] | Anisotropic B[3][3] | |
RMS Deviations | |
---|---|
Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 33.465 |
r_dihedral_angle_4_deg | 19.563 |
r_dihedral_angle_3_deg | 13.006 |
r_dihedral_angle_1_deg | 7.603 |
r_scangle_it | 2.934 |
r_scbond_it | 1.984 |
r_angle_refined_deg | 1.612 |
r_mcangle_it | 1.092 |
r_mcbond_it | 0.684 |
r_nbtor_refined | 0.309 |
Non-Hydrogen Atoms Used in Refinement | |
---|---|
Non-Hydrogen Atoms | Number |
Protein Atoms | 3067 |
Nucleic Acid Atoms | |
Solvent Atoms | 233 |
Heterogen Atoms | 190 |
Software
Software | |
---|---|
Software Name | Purpose |
REFMAC | refinement |
MOSFLM | data reduction |
SCALA | data scaling |
MOLREP | phasing |