| Crystallization Conditions |
|
|
| Screen conditions |
0.2M Calcium acetate, 0.1M HEPES pH 7.5, 18% (w/v) PEG8000 |
0.1 M sodium citrate, pH 5.6, 10% (w/v) PEG4000, 10%(w/v) isopropanol |
| Protein concentration (mg/ml) |
5.3 |
16.7 |
|
| Data Collection |
|
|
| Space group |
P3121 |
P3121 |
| Unit cell parameters (Å; °) |
a = 167.7, b = 167.7, c = 51.9; α = β=90.0, γ = 120.0 |
a = 168.6, b = 168.6, c = 52.0; α = β =90.0, γ = 120.0 |
| Resolution range (Å) |
30.00 – 1.80 (1.83 - 1.80) |
50.00 - 2.00 (2.04 - 2.00) |
| No. of reflections |
77,886 (3,873) |
57,010 (2,781) |
|
Rmerge (%) |
6.0 (76.5) |
13.9 (233.0) |
| Completeness (%) |
100.0 (100.0) |
100.0 (100.0) |
| <I/σ(I)> |
29.3 (2.6) |
37.1 (1.0) |
| Multiplicity |
7.3 (6.8) |
6.2 (6.3) |
| Wilson B factor |
25.4 |
49.0 |
|
| Structure Determination |
|
|
| MR initial model (PDB ID) |
3r24 |
6w4h |
| Refinement |
|
|
| Resolution range (Å) |
29.76 - 1.80 (1.85 - 1.80) |
42.33 - 2.00 (2.04 - 2.00) |
| Completeness (%) |
100.0 (100.0) |
99.7 (96.3) |
| No. of reflections |
73,752 (5,432) |
56,859 (2,522) |
|
Rwork/Rfree, (%) |
14.9/16.3 (22.9/23.9) |
17.2/19.3 (30.4/32.3) |
| Protein chains/atoms |
2/3,201 |
2/3,390 |
| Ligand/Solvent atoms |
65/442 |
6/141 |
| Mean temperature factor (Å2) |
31.5 |
41.0 |
|
| Coordinate Deviations |
|
|
| R.m.s.d. bonds (Å) |
0.004 |
0.002 |
| R.m.s.d. angles (°) |
1.183 |
0.473 |
|
| Ramachandran plot |
|
|
| Favored (%) |
97.0 |
96.8 |
| Allowed (%) |
3.0 |
3.2 |
| Outside allowed (%) |
0.0 |
0.0 |