Table I. Data collection and refinement statistics

Values in parentheses are for the outermost resolution shell Embedded Image calculated for the whole data set Embedded Image. Rfree was calculated as for Rcryst, with 5% of the data omitted from the structural refinement.

Crystal ParametersCrystal Name
HCTLys-HCT Form 1Lys-HCT Form 2
Data collection
 Wavelength (Å)0.8730.9390.976
 Space groupP42212P212121C2221
 Unit-cell dimensions (Å)a = 116.1a = 63.55a = 76.55
b = 116.1b = 116.48b = 96.28
c = 158.9c = 118.04c = 118.76
 Molecules221
 Resolution range (Å)45–3.0 (3.2–3.0)50–1.7 (1.8–1.7)50–2.5 (2.6–2.5)
 Observed reflections [I/σ(I)>0]72,116674,66255,469
 Unique reflections22,07392,17914,082
 Completeness (%)99.0 (98.4)95.0 (83.9)90.5 (79.2)
 Rmerge (%)16.6 (56.6)9.6 (53.3)7.1 (42.7)
 <I/σ(I)>8.5 (3.1)12.7 (2.8)16.8 (3.5)
Model quality indicators
 Rcryst (%)0.1890.1680.194
 Rfree (%)0.2500.2030.254
 Mean B-factor (Å2)11.619.834.0
 Root-mean-square-deviation  bonds (Å)/angles (°)0.011/1.50.026/2.00.012/1.5