Table 1.

Diffraction data collection and refinement statistics.

Unmodified C532AGE-C532
Data collection statistics
 X-ray sourcePF-BL17APF-BL5A
 Space groupP21P21
Unit cell parameters
a, b, c (Å)80.09, 158.43, 88.0095.21, 147.33, 95.23
 α, β, γ (°)90.00, 94.19, 90.0090.00, 103.91, 90.00
 Wavelength (Å)1.01.0
 Resolution limits (Å)a50.00–2.26 (2.30–2.26)50.00–2.00 (2.06–2.00)
 No. of unique reflections102,278171,234
 Completeness (%)99.9 (99.9)100 (100)
 Redundancy3.3 (3.3)3.8 (3.9)
Rmerge (%)b16.3 (57.9)10.4 (62.2)
Rp.i.m (%)10.6 (37.5)6.2 (36.3)
 Mean I/σ (I)6.5 (2.5)9.1 (1.5)
 CC1/20.96 (0.64)0.98 (0.71)
Refinement statistics
 Resolution limits (Å)50.00–2.2650.00–2.00
Rwork (%)/Rfree (%)c,d17.1/19.318.3/20.4
 Rmsd for bonds (Å)0.0140.010
 Rmsd for angles (°)1.5071.360
 Wilson B-factor (Å2)26.723.0
 No. of nonhydrogen protein atoms15,49415,570
 No. of water oxygen atoms571732
Ramachandran plot (%)
 Most favored regions96.8096.17
 Additional allowed regions2.633.62
 Generously allowed regions0.570.21
 PDB entry6JV96JVB
  • a Values in parentheses are for the highest resolution shell. About 5% of total reflections are used for highest resolution shell calculations.

  • b Rmerge = Σh Σl |Ihl − 〈Ih〉|/Σh Σl 〈Ih〉, where Ihl is the lth observation of reflection h and 〈Ih〉 is the weighted average intensity for all observations l of reflection h.

  • c Rwork factor = Σh││Fobs(h)│ − │Fcal(h)││/Σh│Fobs(h)│, where Fobs(h) and Fcal(h) are the observed and calculated structure factors for reflection h, respectively.

  • d Rfree factor was calculated same as Rwork factor using the 5% the reflections selected randomly and omitted from refinement.