Table 2.
Crystallographic data refinement and model quality statistics for thr hCA II-24a complex.
| PDB accession number | 3P5A |
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| |
| Data-collection statistics | |
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| |
| Temperature (K) | 100 |
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| |
| Wavelength (Å) | 1.5418 |
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| |
| Space group | P21 |
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| Unit-cell parameters (Å,°) | a = 42.3; b = 41.2 |
| c = 72.1; β = 104.2 | |
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| Total theoretical reflections | 39632 |
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| |
| Total measured reflections | 39395 |
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| Resolution (Å) | 50.0-1.5 (1.54-1.50) |
| a Rsym (%); I/σ(I) | 6.4 (18.1); 17.5 (5.8) |
| Completeness; Redundancy | 99.4 (95.7); 3.7 (3.4) |
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| Final Model Statistics | |
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| b Rcryst (%); c Rfree(%) | 0.148; 0.169 |
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| |
| Residue Nos. | 4–261 |
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| d No. of protein atoms | 2078 |
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| No. of compound atoms | 9 |
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| No. of H2O molecules | 300 |
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| |
| R.M.S.D. bond lengths (Å) | 0.012 |
| bond angles (°) | 1.488 |
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| |
| Ramachandran statistics (%) | 89.4, 10.7, 0.0 |
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| |
| Average B factors (Å2) Main-, side-chain, compound, solvent | 13.6, 18.1, 23.9, 29.4 |
a
Rsym = Σ |I − <I>|/Σ <I>.
b
Rcryst = (Σ |Fo| − |Fc|/Σ |Fobs|) × 100.
c
Rfree is calculated in same manner as Rcryst, except that it uses 5% of the reflection data omitted from refinement.
d
Includes alternate conformations.
*
Values in parenthesis represent highest resolution bin.