Table 1 Data collection, phasing and refinement statistics for TmCdsA structures.

From: Structure and mechanism of an intramembrane liponucleotide synthetase central for phospholipid biosynthesis

  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      
  1. TmCdsA, Cds from Thermotoga maritima.
  2. *One crystal each was used for the collection of S200C/S223C or S200C/S258C data for structure refinement. Highest resolution shell is shown in parenthese.