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. 2012 Apr 17;68(Pt 5):521–530. doi: 10.1107/S0907444912004490

Table 1. Data-collection and refinement statistics.

Values in parentheses are for the highest resolution shell.

Crystal A A B C D
Data set A1 A2 B1 C1 D1
PDB code 3u3p 3u3q 3u3s 3u3v 3u3t
X-ray source 17A 17A 17A 1A 1A
Crystal-to-detector distance (mm) 310 160 160 91 91
No. of images 360 360 360 248 281
Oscillation width () 0.5 1 1 1 0.75
Wavelength () 0.98 2.00 2.00 2.70 2.70
Space group P6122 P6122 P6122 P6122 P6122
Unit-cell parameters ()
a 77.86 77.91 77.68 77.56 77.47
c 186.56 186.42 186.81 187.41 185.81
Mosaicity () 0.32 0.48 0.22 0.38 0.65
No. of molecules in asymmetric unit 1 1 1 1 1
Resolution range () 50.002.09 (2.162.09) 50.002.70 (2.822.70) 50.002.70 (2.822.70) 50.002.95 (3.082.95) 50.003.20 (3.343.20)
R merge (%) 6.4 (25.5) 7.5 (37.3) 9.7 (38.0) 11.4 (42.4) 10.4 (36.4)
Mean I/(I) 79.09 (15.79) 80.782 (21.0) 73.15 (14.9) 60.70 (12.76) 54.10 (12.47)
Completeness (%) 99.9 (100.0) 99.9 (99.9) 99.9 (99.7) 99.8 (99.8) 99.8 (99.9)
Multiplicity 20.4 39.1 39.3 25.3 20.1
Refinement
Resolution () 38.112.09 50.002.70 50.002.70 50.002.96 50.003.21
No. of reflections 19478 9338 9308 7227 5655
R work/R free (%) 22.53/27.05 19.51/23.54 19.65/26.01 19.24/25.70 20.79/26.08
No. of atoms 1375 1375 1375 1375 1233
No. of protein atoms 1233 1233 1233 1233 1233
No. of waters 142 142 142 142 0
Wilson B (2) 30.1 65.9 62.4 89.7 102.9
Mean B (2) 35.3 44.3 41.0 51.0 57.4
R.m.s. deviations
Bond lengths () 0.023 0.020 0.017 0.017 0.015
Bond angles () 2.4 2.1 2.0 2.0 1.9
Ramachandran analysis (%)
Favoured region 93.2 93.2 93.8 91.9 91.3
Allowed region 4.97 3.73 3.73 6.83 5.59
Outliers 1.86 3.10 2.48 1.24 3.11