Table 1.
Crystallographic data collection and refinement statistics
Apo formA (4U2P) |
KA+(R,R)- 2b_formA (4U1W) |
KA+(R,R)- 2b_formB (4U1X) |
FW+(R,R)-2b formA (4U1Y) |
KA formA (4U2Q) |
FW | |
---|---|---|---|---|---|---|
Construct | 5M | 5M | 10M | 10Mdel | 5M | 5M |
Data collection | ALS 5.0.2 | ALS 5.0.2 | ALS 5.0.2 | ALS 5.0.2 | ALS 5.0.2 | APS24ID-C |
Space group | P212121 | P212121 | P212121 | P212121 | P212121 | P21 |
Cell dimensions a, b, c (Å) |
107.8, 149.1, 352.8 |
104.5, 151.1, 332.5 |
96.5, 160.7, 338.9 |
105.2, 151.4, 330.5 |
104.9, 148.7, 337.1 |
150.9, 114.7, 158.7 |
Cell angles α, β, γ (°) | 90,90,90 | 90,90,90 | 90,90,90 | 90,90,90 | 90,90,90 | 90,98.13,90 |
Resolution (Å)a | 49.00–3.71 (3.84–3.71) |
83.21–3.31 (3.73–3.61) |
73.38– 3.20(3.97–3.82) |
64.99–3.70 (4.42–4.27) |
83.08–4.05 (4.19–4.05) |
49.91–7.94 (8.16–7.94) |
Completeness | 96.6 (99.5) | 98.4 (99.6) | 91.6(91.3) | 99.1(99.6) | 80.8 (83.3) | 91.7 (92.8) |
Multiplicity | 3.4(3.5) | 4.1 (4.2) | 2.9(2.7) | 4.12(4.00) | 4.9 (4.9) | 3.1 (2.5) |
I/σI | 7.77 (1.82) | 11.1(2.3) | 5.4(1.9) | 6.93(1.97) | 6.45 (1.92) | 7.8 (1.85) |
Rmerge (%) | 9.9 (78.9) | 8.5 (61.5) | 17.1(70.4) | 11.6(75.2) | 11.2 (81.4) | 6.9 (43.2) |
Anisotropy (Å: a*/b*/c*)b |
3.2, 3.4, 4.1 | 3.2,3.5,3.7 | 4.1,3.3,3.7 | 4.1,3.9,4.4 | 3.5, 3.5, 5.9 | 7.7, 7.7, 7.9 |
Refinement | ||||||
Resolution (Å) | 49.00–3.24 | 30.00–3.25 | 30.00–3.30 | 20.00–3.90 | 83.08–3.53 | |
No. of reflections | 65917 | 66749 | 54779 | 45520 | 39983 | |
Rwork/Rfree (%)c | 25.00/28.68 | 27.02/31.61 | 24.25/28.90 | 26.82/30.35 | 28.07/32.05 | |
No. of atoms total | 22388 | 23011 | 23451 | 22259 | 22440 | |
Ligand | 104 | 180 | 192 | 166 | 102 | |
Average B-factor (A2) |
184.73 | 147.51 | 102.22 | 175.60 | 225.74 | |
Protein | 185.13 | 147.74 | 102.32 | 175.70 | 226.13 | |
Ligand | 100.58 | 118.40 | 89.62 | 162.01 | 139.88 | |
R.m.s. deviations | ||||||
Bond lengths (Å) | 0.004 | 0.007 | 0.003 | 0.005 | 0.004 | |
Bond angles (°) | 0.917 | 0.849 | 0.819 | 1.021 | 0.957 | |
Ramachandran plot | ||||||
Favored (%) | 97.34 | 97.58 | 97.35 | 97.55 | 98.31 | |
Allowed (%) | 2.66 | 2.42 | 2.65 | 2.45 | 1.69 | |
Disallowed (%) | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
The number in parenthesis is the shell at conventional cut off using I/σI =2 as criterion.
Anisotropy truncation was performed using the anisotropy server (http://services.mbi.ucla.edu/anisoscale/).
5% of reflections were used for calculation of Rfree.