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. Author manuscript; available in PMC: 2014 Sep 3.
Published in final edited form as: Structure. 2013 Aug 8;21(9):1690–1697. doi: 10.1016/j.str.2013.06.020

Table 1.

Data collection and refinement statistics (values in parentheses are for highest-resolution shell). See Table S4 for crystallization methods, conditions and data collection source and molecular replacement (MR) searching model.

Protein name LPBCA LECA AECA LACA LAFCA LGPCA LBCA
PDB identifier 2YJ7 2YOI 3ZIV 2YNX 2YPM 2YN1 4BA7

Data collection
 Space Group P 1 21 1 C 1 2 1 P 1 21 1 P 1 P 21 21 21 P 1 21 1 F 4 3 2
 Cell dimensions a, b, c (Å) 55.1, 30.2, 59.0 58.4, 47.8, 73.8 37.6, 48.8, 91.1 32.2, 36.3, 48.1 37.5, 42.8, 55.9 36.1 62.9 42.9 192.7
 β (°) 117.0 98.5 93.2 108.0 90.0 109.0 90.0
 ASU 2 2 3 2 1 2 2
 Resolution (Å) * 48.45 – 1.65 (1.74 – 1.65) 36.6 – 1.30 (1.37 – 1.30) 45.51 – 2.65 (2.74 – 2.65) 45.32 – 1.75 (1.84 – 1.75) 20.00 – 2.20 (2.28 – 2.20) 34.09 – 1.30 (1.35 – 1.30) 58.10 – 2.45 (2.53 – 2.45)
 Rsym (%)* 4.5 (34.1) 4.7 (6.6) 6.5 (59.9) 10.5 (39.6) 10.3 (48.7) 5.6 (42.8) 13.0 (93.4)
 I/σI * 20.10 (3.80) 18.40 (7.90) 16.21 (3.24) 8.50 (2.70) 23.26 (4.95) 12.47 (2.68) 12.92 (4.18)
 Completeness (%)* 99.8 (100.0) 94.4 (89.8) 97.8 (97.9) 97.6 (88.7) 99.0 (100.0) 97.2 (97.7) 99.9 (100.0)
 Unique reflections* 21198 (712) 46574 9592 18887 4904 43308 11808
 Multiplicity* 3.6 (3.7) 2.0 (1.8) 4.0 (4.0) 1.0 (2.9) 10.4 (10.7) 2.8 (2.8) 7.7 (8.0)
Refinement
 Resolution (Å) 48.45 – 1.65 36.6 – 1.30 45.51 – 2.65 45.32 – 1.75 20.00 – 2.20 34.09 – 1.30 58.10 – 2.45
 Rwork/Rfree (%) 18.19/21.98 15.43/18.47 18.22/27.39 15.76/21.52 16.65/23.92 16.76/20.42 15.83/21.08
 No. atoms 2117 4371 2390 3934 918 4121 3764
 Protein 1852 1926 2382 1817 866 1825 1819
 Water 264 433 8 184 52 357 69
 Ligands 1 7 0 2 0 2 8
 Average B-factors (Å2) 21.80 16.20 80.00 19.80 31.00 18.30 44.20
 R.m.s deviations
  Bond lengths (Å) 0.007 0.011 0.008 0.013 0.009 0.011 0.015
  Bond angles (°) 0.97 1.29 1.15 1.39 1.09 1.35 1.48
Ramachandran (%)
 Favored 100.0 98.0 96.0 98.0 99.0 99.0 100.0
 Outliers 0.0 0.0 0.0 0.0 0.0 0.0 0.0