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. 1999 Mar 2;96(5):1863–1868. doi: 10.1073/pnas.96.5.1863

Table 1.

Data collection and structure determination

Parameter Native* Native† Native‡ MeHgCl2†
Resolution, dmin, Å 3.5 2.65 2.03 2.3
Unique reflections, no. 15,011 33,290 63,363 48,635
Completeness, % 91 96 83 93
Redundancy 2.3 3.5 2.7 3.2
I/σ(I) at dmin — 2.9 3.0 3.3
Rsym§ 10.8 8.6 4.6 7.1
Refinement statistics d spacings, Å R Rfree No. of reflections in refinement with F > 2σ(F) Non-H atoms, no. Solvent sites, no. rms deviation
Bond length, Å Angular distances, Å
BMP/FMN model 10 to 2.03 0.19 0.27 58,243 8,350 952 0.005 0.020
*

Data collected at room temperature on a Siemens X-1000 area detector. 

†

Data collected at −170°C under nitrogen cold stream with an R-AXIS-IV imaging plate (Molecular Structure, The Woodlands, TX). 

‡

Data collected at −170°C at the beamline 7–1 of the Stanford Synchrotron Research Laboratories and used for the final refinement. 

§

Rsym = ∑|I − 〈I〉|/∑I, where I is the observed intensity and 〈I〉 is the average intensity of multiple symmetry-related observations of that reflection.