Table 1. Data collection, refinement and model statistics for apo and ligand bound PTP10D structures.
| PDB ID | PTP10D 3S3E |
PTP10D with GP4 3S3H |
PTP10D with Vanadate 3S3F |
PTP10D with PNC 3S3K |
|---|---|---|---|---|
| I. Data Collection | ||||
| Wavelength | 0.954 Å | 1 Å | 1 Å | 1 Å |
| Space Group | P 3121 | P 3121 | P 3121 | P 3121 |
| Cell Dimensions | a = 102.45 Å b = 102.45 Å c = 171.81 Å |
a = 102.70 Å b = 102.70 Å c = 173.22 Å |
a = 103.07 Å b = 103.07 Å c = 173.40 Å |
a = 102.51 Å b = 102.51 Å c = 172.80 Å |
| Resolution Limits (Å) |
44.0 – 2.40 (2.53 – 2.40) |
45.0 – 2.80 (2.95 – 2.80) |
45.0 – 2.70 (2.85 – 2.7) |
45.0 – 3.20 (3.37 – 3.20) |
| aRmerge (%) | 11.9 (48.4) | 11.4 (45.6) | 11.3 (43.5) | 16.4 (42.6) |
| (I) / σ (I) | 15.9 (5.2) | 10.6 (3.1) | 11.9 (3.7) | 4.7 (2.4) |
| Number of Unique Reflections |
41551 (5989) | 26708 (3832) | 29943 (4297) | 17564 (2523) |
| Completeness | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) | 98.7 (99.0) |
| Multiplicity | 11.2 (11.3) | 5.3 (5.4) | 5.8 (5.8) | 3.1 (3.1) |
| Average Mosaicity | 0.41 | 0.66 | 0.57 | 0.67 |
| II. Refinement | ||||
| bRcryst(%) | 20.45 | 25.01 | 23.81 | 25.29 |
| Rfree(%) | 22.72 | 28.92 | 27.18 | 30.86 |
| III. Model | ||||
| Ramachandran Plot |
||||
| Preferred | 538 (94.72 %) | 532 (93.66 %) | 540 (95.07 %) | 514 (90.49 %) |
| Allowed | 26 (4.58 %) | 31 (5.46 %) | 24 (4.23 %) | 47 (8.27 %) |
| Outliers | 4 (0.70 %) | 5 (0.88 %) | 4 (0.70 %) | 7 (1.23 %) |
| RMSD bond Length (Å) |
0.007 | 0.011 | 0.009 | 0.008 |
| RMSD bond Angle (°) |
1.178 | 1.401 | 1.261 | 1.194 |
| Wilson B (Å2) | 38.12 | 54.12 | 44.99 | 56.63 |
| Mean B (Å2) | 27.75 | 49.60 | 38.07 | 54.07 |
Values in parenthesis are for outer resolution shell.
a
Rmerge = Σj |<I>-Ij|/Σ<I> where Ij is the intensity of the jth reflection and <I> is the average intensity.
b
Rcryst = Σ|Fo - Fc|/Σ|Fo|; Rfree : the same as Rcryst but on 5 % of the data excluded from the refinement calculation.