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. Author manuscript; available in PMC: 2014 Mar 5.
Published in final edited form as: Structure. 2013 Feb 14;21(3):365–375. doi: 10.1016/j.str.2012.12.015

Table 1.

Crystallographic data

Data Collection Full-length Domain II (native) Domain II (SeMet)
Wavelength (Å) 1.05 0.97985 0.97893
Temperature (K) 100 100 100
Space group P4322 C2 C2
Unit cell parameters
 a, b, c (Å) 60.0, 60.0, 311.5 136.3, 42.2, 88.3 134.9, 42.0, 89.1
 α, β,γ (°) 90, 90, 90 90, 106.3, 90 90, 106.3, 90
Resolution (Å)a 50.0 – 2.4 (2.44 – 2.40) 50.0 – 1.9 (1.97 – 1.90) 50.0 – 2.0 (2.07 – 2.00)
Reflections
 Unique 23,437 (1,082) 37,677 (1,846) 29,850 (1,495)
 Completeness (%) 99.2 (99.6) 99.9 (72.7) 89.9 (45.7)
 Redundancy 4.9 (4.7) 3.8 (3.7) 6.2 (3.0)
Mean I/σ(I) 16.6 (2.0) 13.3 (1.8) 14.6 (2.1)
Rsym(I)b 7.4 (56.7) 9.4 (78.8) 8.6 (39.2)

Phasing

Resolution (Å) 35.0 – 2.0
Heavy atom sites 4
SHELXD CC/CCweakc 56.5 / 26.9
SHARP overall figure of merit
 acentric / centric 0.29 / 0.22

Refinement

Resolution (Å) 50.0 – 2.4 50.0 – 1.9
Reflections
 Number 23,437 35,358
 Completeness (%) 95.4 92.7
 Test set (%) 5 5
Rworkd (%) 22.0 18.1
Rfreed (%) 27.4 23.0
ESU (Å)e 0.31 0.25
Contents of A.U.f
 Protein molecules / residues / atoms 1 / 341/ 2763 2 / 386/ 3220
 Water oxygens 27 204
 Acetate ions - 6
Mean B-factors2)
 Wilson 56.1 22.5
 Protein 76.0 33.4
 Water 60.1 40.4
Ramachandran plotg
 Preferred (%) 94.1 99.2
 Allowed (%) 4.1 0.8
 Disallowed (%) 1.8 0
RMSDh from target geometry
 Bond lengths (Å) 0.006 0.009
 Bond angles (°) 1.036 1.140
 Chirality (Å) 0.067 0.087
 Dihedral angles (°) 16.01 13.31
PDB ID 2XHC 2XHA
a

Data for the highest resolution shell in parentheses.

b

Rsym(I) = ΣhklΣi|Ii(hkl) − <I(hkl)> | / ΣhklΣi|Ii(hkl) |; for n independent reflections i observations of a given reflection; <I(hkl)> – average intensity of the i observations.

c

CC = [ΣwEoEcΣw −ΣwEoΣwEc]/{[ΣwEo2Σw−(ΣwEc)2] [ΣwEc2Σw−(ΣwEc)2]}½; w – weight (see http://shelx.uni-ac.gwdg.de/SHELX/shelx_de.pdf for full definitions).

d

R = Σhkl||Fobs| − |Fcalc|| / Σhkl|Fobs|; Rwork − hkl ∉ T; Rfree − hkl ∈ T; Rall – all reflections; T – test set.

e

ESU – estimated overall coordinate error based on maximum likelihood.

f

A.U. – asymmetric unit

g

According to (Lovell, et al., 2003)

h

RMSD – root-mean-square deviation