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. Author manuscript; available in PMC: 2014 Aug 13.
Published in final edited form as: Biochemistry. 2013 Jul 31;52(32):5396–5402. doi: 10.1021/bi400676d

Table I.

Crystallographic data collection and refinement statistics

Data set L358A CN
L358A		 L358A/
K178G		 CN
L358A/
K178G		 L358A/
K178G/
D182N		 CN
L358A/
K178G/
D182N		 L358P/
K178G		 CN
L358P/
K178G
Data collection
Space group P212121 P212121 P212121 P212121 P212121 P212121 P21 P21
Resolution (Å) 2.14 2.13 2.142 1.26 2.10 1.30 2.20 1.55
Radiation source Rigaku
Saturn		 Rigaku
Saturn		 Rigaku
Saturn		 SSRL 9-2 Rigaku
Saturn		 SSRL 9-2 Rigaku
Saturn		 SSRL 9-2
Wavelength (Å) 1.54 1.54 1.54 1.00 1.54 1.00 1.54 1.00
Completeness (%) 90 (89) 95(85) 97 (86) 100(100) 92 (80) 95 (94) 93(68) 100(100)
No of unique
reflections		 18,098 22,593 23,092 7895,488 22,278 95,488 37,084 53,044
Redundancy 2.7(2.2) 3.7(2.5) 2.7(1.8) 4.2 (3.8) 5.1 (2.6) 3.6 (3.4) 2.0(1.4) 3.7(3.6)
Rsym or Rmerge 0.054 0.038 0.045 0.048 0.065 0.057 0.054 0.076
(0.07) (0.07) (0.13) (0.64) (0.22) (0.67) (0.16) (0.43)
I/σ(I) 34(12) 30(12) 33(14) 39(2) 34(12) 35(2) 11(3.4) 5.6(2.1)
Refinement
Resolution (Å) 2.12 2.10 2.10 1.26 2.09 1.29 2.20 1.55
B factor (mean)
(Å2)		 21.91 19.18 24.60 21.69 25.43 22.94 24.78 24.27
Rwork 0.192 0.173 0.170 0.1920 0.176 0.195 0.170 0.173
Rfree 0.255 0.2430 0.231 0.2150 0.235 0.215 0.243 0.212
r.m.s.d bonds (Å) 0.008 0.010 0.008 0.008 0.008 0.008 0.008 0.008
r.m.s.d angles (°) 1.217 1.16 1.14 1.21 1.155 1.196 1.23 1.23
No of atoms
Protein 3204 3204 3199 3199 3206 3199 6402 3201
Ligand/Ions 54 57 55 57 55 57 109 58
Water 190 415 349 526 294 511 550 447
PDB ID 4L49 4L4D 4L4A 4L4E 4L4B 4L4F 4L4C 4L4G