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. 2013 Jan 14;8(1):e53994. doi: 10.1371/journal.pone.0053994

Table 1. Crystallization, data collection and refinement.

Ack1 kinase domain Ack1 kinase+SH3
Crystallization conditions 22–24% PEG 3350, 0.2 M Ammonium sulfate, 0.1 M bis-tris pH 6.6, 10–20mM TCEP (pH 7), 13°C 12–15% PEG 400, 0.1 M Bicine pH 9, 25 mM TCEP (pH 7)
Data collection
Beamline APS 17ID APS 17ID
Resolution 1.31 3.23
Space group P21 P4
Unit cell parameters (Å, o) 71.1, 42.3, 92.6; β = 98.6 145.5, 145.5, 103.7
Contents of the asymmetric unit Two kinase domains Four kinase+SH3 domains
Measured reflections 472,369 227,669
Unique reflections 124,856 34,878
Data redundancy 3.7 6.5
Data completeness (%) 97.7 (93.6) 99.5 (96.7)
Rmerge 0.107 (0.581) 0.187 (0.477)
I/σ 11.2 (2.3) 9.9 (2.0)
Refinement
Rwork/Rfree (%) 19.5/20.9 24.6/27
Number of protein atoms 4,270 10,200
Number of non-protein molecules 496 water, 2 SO4 −2, 2 ethylene glycol 0
RMSD, bond lengths (Å) 0.003 0.009
RMSD, bond angles (o) 0.8 1.1
PDBID 4HZR 4HZS