1AF6
MALTOPORIN SUCROSE COMPLEX
X-RAY DIFFRACTION
Starting Model(s)
Initial Refinement Model(s) | |||
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Type | Source | Accession Code | Details |
experimental model | PDB | 1MAL | PDB ENTRY 1MAL |
Crystallization
Crystalization Experiments | ||||
---|---|---|---|---|
ID | Method | pH | Temperature | Details |
1 | 7 | pH 7. |
Crystal Properties | |
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Matthews coefficient | Solvent content |
75 |
Crystal Data
Unit Cell | |
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Length ( ? ) | Angle ( ? ) |
a = 129.66 | ¦Á = 90 |
b = 211.51 | ¦Â = 90 |
c = 217.91 | ¦Ã = 90 |
Symmetry | |
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Space Group | C 2 2 21 |
Diffraction
Diffraction Experiment | ||||||||||||||
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ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
1 | 1 | x-ray | 293 | IMAGE PLATE | MARRESEARCH | 1995-05-12 | M |
Radiation Source | |||||
---|---|---|---|---|---|
ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | SRS BEAMLINE PX9.6 | SRS | PX9.6 |
Data Collection
Overall | |||||||||||||||||||
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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 | 2.4 | 20 | 99 | 0.065 | 5.7 | 3.8 | 114378 | 4 | 38.6 |
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) | |||||||||||
2.36 | 2.46 | 98.8 | 0.35 | 2 | 3.9 |
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-Work | R-Free | R-Free Selection Details | Mean Isotropic B | |||||||
X-RAY DIFFRACTION | MOLECULAR REPLACEMENT | FREE R | PDB ENTRY 1MAL | 2.4 | 8 | 112282 | 99 | 0.195 | 0.214 | RANDOM | 41.5 |
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 |
p_staggered_tor | 17.7 |
p_scangle_it | 7.2 |
p_scbond_it | 6.9 |
p_planar_tor | 5.7 |
p_mcangle_it | 4 |
p_mcbond_it | 3.383 |
p_planar_d | 0.023 |
p_angle_d | 0.021 |
p_bond_d | 0.009 |
p_angle_deg |
Non-Hydrogen Atoms Used in Refinement | |
---|---|
Non-Hydrogen Atoms | Number |
Protein Atoms | 10050 |
Nucleic Acid Atoms | |
Solvent Atoms | 396 |
Heterogen Atoms | 75 |
Software
Software | |
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Software Name | Purpose |
MOSFLM | data reduction |
ROTAVATA | data reduction |
CCP4 | model building |
PROLSQ | refinement |
CCP4 | data scaling |
CCP4 | phasing |