. Author manuscript; available in PMC: 2013 Apr 1.

Published in final edited form as: J Biol Inorg Chem. 2012 Mar 2;17(4):647–662. doi: 10.1007/s00775-012-0885-0

Table 2.

Data and refinement statistics

	Monochromatic	Laue
Temperature	100 K	273 K
Crystal Size	60 µm × 60 µm × 200 µm	60 µm × 60 µm × 200 µm
Mosaicity [°]	0.9^†	< 0.1^†
Resolution	3.20 Å	2.72 Å
cell parameters	a=47.1 Å b=92.7 Å c=216.5 Å α=90° β=91.04° γ=90°	a=51.5 Å b=95.5 Å c=223.0 Å α=90° β=90° γ=90°
V_cell [Å³]	945120	1096769
Space group	P2₁ monoclinic	P2₁2₁2₁ orthorhombic
R_sym	21.9 %	9.9%
I/sigI	2.3	16.7
Redundancy	2.9	8.9
Completeness (last shell)	73.9 % (63.8 %, 3.37 Å - 3.20 Å)	75.2 % (63.5 %, 2.86 Å – 2.72 Å)
Models for molecular replacement	E. coli ccNIR (2RDZ) subunits A and B	E.coli ccNIR oriented and refined against monochromatic data subunits A and B
asymmetric unit	tetramer	dimer
	R_cryst/R-free %
molecular replacement	47.7 to 3.5 Å	31.1 (to 2.59 Å)^‡
rigid body	41.1 (to 3.2 Å)	25.6
refinement (no water)	32.9/37.8	21.6/26.7
protein + water		19.7/25.7

^†

As estimated by the data reduction program. Laue: estimated from shape of the reflection, mono + Laue: contain also contributions from beam geometry (crossfire) that might be slightly different at beamlines 14-IDB and 14-BMC.

^‡

Refinement includes all data to 2.59 Å