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. 2020 May 11;477(9):1651–1668. doi: 10.1042/BCJ20190664

Table 1. Crystallographic data collection and refinement statistics.

Rab8A:GDP Rab8A:GppNHp
Crystal parameters
Space group C2 P21
Cell constants a = 117.6 Å; b = 75.2 Å;
c = 107.7 Å; β = 100.5 Å
a = 34.9 Å; b = 93.7 Å;
c = 56.1 Å; β = 103.0 Å
Subunits/AU1 5 2
Data collection
Beam line X06SA, SLS X06SA, SLS
Wavelength (Å) 1.0 1.0
Resolution range (Å)2 50–2.4 (2.5–2.4) 50–2.5 (2.6–2.5)
No. observed reflections 105 949 35 644
No. unique reflections3 35 267 11 734
Completeness (%)2 97.2 (96.9) 95.9 (92.3)
Rmerge (%)2,4 0.096 (0.574) 0.123 (0.578)
I/σ (I)2 9.5 (2.1) 6.5 (2.0)
Refinement (REFMAC5)
Resolution range (Å) 30–2.4 30–2.5
No. refl. working set 33 488 11 143
No. refl. test set 1763 586
No. non hydrogen 6875 2845
No. of pSer111 5 2
No. of Mg2+ 5 2
No. of nucleotide 5 2
Solvent 45 17
Rwork/Rfree (%)5 23.3/26.2 24.3/27.8
r.m.s.d. bond (Å)/(°)6 0.002/1.2 0.002/1.2
Average B-factor (Å2) 48.4 51.8
 pSer111 89.7 55.1
 Nucleotide 40.2 43.4
Ramachandran plot (%)7 97.8/2.2/0 98.5/1.5/0
PDB accession code 6STF 6STG
1

Asymmetric unit;

2

The values in parentheses for resolution range, completeness, Rmerge and I/σ(I) correspond to the highest resolution shell;

3

Data reduction was carried out with XDS. Friedel pairs were treated as identical reflections;

4

Rmerge(I) = ΣhklΣj | I(hkl)j− <I(hkl)> | / Σhkl Σj I(hkl)j, where I(hkl)j is the jth measurement of the intensity of reflection hkl and <I(hkl)> is the average intensity;

5

R = Σhkl | |Fobs|− |Fcalc| |/Σhkl |Fobs|, where Rfree is calculated for a randomly chosen 5% of reflections, which were not used for structure refinement, and Rwork is calculated for the remaining reflections;

6

Deviations from ideal bond lengths/angles;

7

Percentage of residues in favoured/allowed/outlier region.