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Table 1. Statistics on diffraction data and structure refinement
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Data collectiona |
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Remote |
Fe peak |
Fe inflection |
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X-ray wavelength, Å |
0.90004 |
1.73652 |
1.74314 |
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Resolution, Å |
58.0–1.6 |
58.0–2.5 |
58.0–2.5 |
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Total/unique observations |
1,210,071/563,317 |
276,966/148,722 |
275,050/148,211 |
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Redundancy |
2.1 |
1.9 |
1.8 |
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Completenessb (%) |
97.7 (95.6) |
96.2 (96.4) |
97.2 (95.7) |
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Mean I/s b,c (%) |
11.5 (4.1) |
15.6 (7.4) |
16.4 (8.1) |
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Rsymb,d (%) |
4.5 (16.4) |
3.4 (7.4) |
3.2 (6.7) |
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f'/f'' |
0.3371/1.2908 |
–5.2/4.2 |
–8.2/1.9 |
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Phasing powerisoe,f |
0.874 |
1.031 |
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Phasing poweranoe,g |
1.010 |
0.709 |
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RCullise,h |
0.820 |
0.848 |
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FOMe (acentric/centric) |
0.496/0.454 |
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Structure refinement |
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Resolution, Å |
58.0–1.6 |
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Rcryst/Rfreei |
0.163/0.212 |
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Protein atoms (Bfactor ,Å2) |
15238 (21.5) |
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Water molecules (Bfactor, (Å2) |
2338 (35.1) |
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rms deviation geometry |
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Bond length, Å |
0.021 |
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Bond angle, ° |
1.750 |
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Cruickshanks DPI coordinate error |
0.073 |
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Ramachandran plot (%) |
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Favored region |
91.5 |
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Allowed region |
8.3 |
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Disallowed region |
0.2 |
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DPI, diffraction-data precision indicator; FOM, figure of merit.
aFriedel pairs were treated separately.
bNumbers in parentheses represent statistics in the highest resolution shell.
cMean I/s is the mean signal-to-noise ratio, where I is the intensity of the reflection and s is the estimated error in the measurement.
dRsym = å hå i½ Ih,i – < Ih> ½ å hå i½ / Ih,i|, where I is the integrated intensity of reflection h having i observations and < Ih> is the mean intensity of reflection h over multiple recordings.
eValues shown range from 20 to 25 Å.
fIsomorphous phasing power = S n |FH| / S n |E|, where FH is the calculated structure-factor amplitude of the heavy-atom structure and E is the residual lack of closure.
gAnomalous phasing power = 2S n |F''H| / S n |E|, where | F''H | is the anomalous-contribution amplitude.
hRCullis = S hkl ||FPH ± FP| – FH(Calc.)| / S hkl | FPH ± FP | for acentric reflections and isomorphous contributions.
iRcryst = å ½ ½ Fo½ – ½ Fc½ ½ /å ½ Fo½ , where Fo and Fc are the observed and calculated structure factors. Rfree is calculated for 5% randomly chosen reflections.