Table 2.
Data collection and refinement statistics
| PDB: 4DVQ (DOC) | PDB: 4FDH (fadrozole) | |
|---|---|---|
| Data collection | ||
| Resolution, Å (last shell) | 48.55–2.49 (2.62–2.49) | 49.19–2.71 (2.86–2.71) |
| Space group | P1211 | P1211 |
| Cell dimensions, Å | ||
| a, b, c | 130.4, 199.6, 150.2 | 129.8, 199.1, 150.0 |
| β | 112.2 | 112.08 |
| Molecules in an asymmetric unit | 12 | 12 |
| Rsym, %a | 0.083 (0.940) | 0.090 (1.122) |
| I/σ | 12.7 (1.5) | 10.5 (1.1) |
| Measured reflections | 1,041,277 (137,486) | 678,165 (85,684) |
| Unique reflections | 245,749 (34,366) | 188,505 (26,406) |
| Redundancy | 4.2 (4.0) | 3.6 (3.2) |
| Completeness, % | 99.2 (95.1) | 99.0 (95.2) |
| Refinement | ||
| Rworkb | 0.213 | 0.222 |
| Rfreec | 0.280 | 0.293 |
| No. of residues/atoms | 5551/46,194 | 5568/46,075 |
| No. of waters | 265 | 127 |
| B values (Wilson/refined), Å2 | 61.4/53.6 | 78.7/67.0 |
| Ramachandran plotd | ||
| Most favored, % (residues) | 91.6 (4482) | 89.5 (4395) |
| Additional allowed, % (residues) | 8 (393) | 9.8 (481) |
| Generously allowed, % (residues) | 0.1 (5) | 0.4 (21) |
| Disallowed, % (residues)e | 0.2 (12) | 0.2 (12) |
| RMS deviations | ||
| Bond length, Å | 0.011 | 0.011 |
| Bond angle, degrees | 1.3 | 1.4 |
a
Rsym =Σhkl [Σi|Ihkl,i − <Ihkl>|]/Σhkl,i <Ihkl>, where Ihkl,i is the intensity of an individual measurement of the reflection with Miller indices h, k, and l, and <Ihkl> is the mean intensity of that reflection.
b
Rwork = Σ | |Fobs| − |Fcalc| | /Σ |Fobs|, where |Fobs| and |Fcalc| are observed and calculated structure factor amplitudes, respectively.
c
Rfree is equivalent to Rwork except that 5% of the total reflections were set aside for an unbiased test of the progress of the refinement.
d
Program PROCHECK (57) was used.
e
Residues in disallowed region are in the active site. The disallowed conformation of these residues permits proper ligand binding.