Table 1 X-ray diffraction data collection and refinement statistics

Values in parentheses are for the highest-resolution shell.

Zn-HpUreENi-HpUreEApo-HpUreE
Data collection
 BeamlineBESSY BL14.2BESSY BL14.2BESSY BL14.1
 Temperature (K)100100100
PeakInflectionRemote
 Wavelength (Å)1.281831.283161.276550.918850.91841
 Space groupP6522C2221P212121
 Cell constants (Å)
  a109.3467.5569.00
  b109.34117.1470.47
  c280.3498.66123.34
 Resolution (Å)50.00–2.52 (2.56–2.52)50.00–2.59 (2.63–2.59)50.00–2.77 (2.82–2.77)50.00–1.59 (1.62–1.59)20.00–2.00 (2.03–2.00)
Rsym0.092 (0.434)0.095 (0.586)0.100 (0.558)0.049 (0.448)0.060 (0.593)
I/σ(I)22.4 (3.4)21.5 (2.3)20.8 (2.3)24.9 (2.6)21.6 (2.0)
 Completeness (%)99.9 (98.2)99.7 (95.9)99.5 (92.9)97.9 (87.7)99.7 (96.6)
 Redundancy9.4 (6.9)9.1 (5.2)9.0 (4.9)8.4 (3.2)5.5 (4.9)
Refinement
 Resolution (Å)2.521.592.00
 No. of reflections332194895538745
Rwork/Rfree0.203/0.2450.185/0.2100.208/0.267
 Number of protein atoms469724024734
 Number of metal atoms210
 Number of water molecules186154100
 Average B-factor for protein atoms (Å2)43.81533.69444.327
 Average B-factor for metal atoms (Å2)37.27528.650
 Rmsd of bond lengths (Å)0.0210.0310.022
 Rmsd of bond angles (°)1.9092.5781.947
 PDB code3TJ93TJ83TJA