Table 1 Data collection, phasing and refinement statistics for TmCdsA structures.
S200C/S223C (for phasing) | S200C/S223C* | S200C/S258C* | BaCl2 soak | MnCl2soak | TlNO3 soak | CsCl soak | MnCl2+RbCl soak | |
|---|---|---|---|---|---|---|---|---|
Data collection | ||||||||
Space group | P6522 | P6522 | P6522 | P6522 | P6522 | P6522 | P6522 | P6522 |
Cell dimensions | ||||||||
a, c (Å) | 141.69, 197.79 | 142.08, 198.37 | 141.41, 197.76 | 141.34, 200.50 | 141.19, 202.15 | 141.53, 198.09 | 141.92, 199.17 | 140.65, 201.92 |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90,90,120 | 90,90,120 | 90,90,120 | 90,90,120 | 90,90,120 |
Wavelength (Å) | 1.00077 | 1.10000 | 1.00137 | 1.54178 | 1.54178 | 1.54178 | 1.54178 | 1.54178 |
Resolution (Å) | 50–3.6 (3.77–3.63) | 50–3.4 (3.48–3.40) | 50–3.4 (3.58–3.40) | 30–4.5 (4.66–4.50) | 30–4.0 (4.14–4.0) | 50–4.5 (4.66–4.50) | 50–4.0 (4.14–4.0) | 30–4.5 (4.66–4.50) |
Rsym or Rmerge | 0.083 (0.636) | 0.099 (0.729) | 0.106 (0.673) | 0.113(0.448) | 0.113 (0.465) | 0.147 (0.678) | 0.098 (0.499) | 0.145 (0.725) |
I/σI | 22.7 (4.4) | 14.1 (2.1) | 11.1 (2.9) | 15.8 (3.4) | 24.1 (5.8) | 19.2 (4.3) | 20.6 (5.2) | 13.8 (2.7) |
Completeness (%) | 96.2 (97.7) | 98.9 (99.8) | 98.7 (98.7) | 99.6 (99.4) | 99.8 (99.4) | 99.4 (99.4) | 99.5 (100.0) | 99.1 (99.4) |
Redundancy | 10.7 (11.0) | 4.5 (4.8) | 8.2 (7.5) | 7.7 (5.2) | 13.6 (12.6) | 12.9 (12.9) | 13.2 (13.1) | 8.0 (6.9) |
Refinement | ||||||||
Resolution (Å) | 50–3.4 (3.47–3.40) | 50–3.4 (3.47–3.40) | ||||||
No. reflections | 16580/854 | 16298/821 | ||||||
Rwork/Rfree | 29.6/33.4 (40.5/39.9) | 28.8/31.1 (42.1/40.0) | ||||||
No. of atoms | 4190 | 4236 | ||||||
Protein | 4180 | 4188 | ||||||
Ligand/ion | 10 | 48 | ||||||
B-factors | 113.3 | 117.7 | ||||||
Protein | 113.2 | 117.6 | ||||||
Ligand/ion | 148.3 | 124.9 | ||||||
R.m.s deviations | ||||||||
Bond lengths (Å) | 0.0098 | 0.0101 | ||||||
Bond angles (°) | 1.81 | 1.68 | ||||||
