TABLE 1.

Data collection and refinement statistics

Data collectionRefinement
Unit cell parameters at 100 K, 76.5 by 87.9 by 124.4 Å (90°, 106.8°, 90°); resolution, 30.0-2.8 Å; measurements, 134,674; no. of unique reflections, 38,321 multiplicity, 3.5 (3.5)c; completeness, 98.0% (99.7%)c; Rsyma, 5.0% (61.1%)c; <I>/<sig(I)>, 34.4 (1.6)cTarget, maximum likelihood function; anisotropic B-correction, applied to 6.0-2.8 Å data; bulk solvent, correction applied with overall density level of 0.26 eÅ−3; no. of reflections (working/test), 34,993/1,900 with Fobs > 0; RworkbRfree, 25.9%/28.0%; total no. of atoms: 10,690; waters, 64; MPD molecules, 18; calcium ions, 1; bond length deviation (rms), 0.011 Å; bond angle deviation (rms), 1.4°; dihedral angle deviation (rms), 26.1°; improper angle deviation (rms), 1.0°; avg B values for: main chain, 74 Å2; side chain, 77 Å2; MPD, 89 Å2; waters, 72 Å2; calcium, 73 Å2; whole model, 76 Å2; overall B value from Wilson plot: 80 Å2; Brmsds for: main chain bonds, 3.0 Å2; side chain bonds, 3.6 Å2; main chain angles, 4.8 Å2; side chain angles, 5.2 Å2; PROCHECK (24) data: 90.2 % in core, 8.6 % in allowed, 1.2 % in generous (Glu 9), and none in disallowed regions of the Ramachandran plot; overall G-factor, 0.16; SFCHECK (46) data: Luzzatti coordinate error (26), 0.46 Å; Matthews coefficient (28), 2.67; solvent content, 53.66 %; correlation factor, 0.89
  • a Rsym = ΣhΣj|Ihj − <Ih>|/ΣhΣjIhj, where Ihj is the intensity of observation j of reflection h.

  • b Rwork = Σh||Fo| − |Fc||/Σh|Fo|, where Fo and Fc are observed and calculated structure factors, respectively.

  • c Data in parentheses correspond to the highest resolution shell (2.82 to 2.80 Å).