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. Author manuscript; available in PMC: 2013 Apr 17.

Published in final edited form as: Biochemistry. 2012 Apr 3;51(15):3252–3263. doi: 10.1021/bi300112e

Table 1.

Crystallographic Data Collection and Refinement Statistics.

Data Collection	apo-PA1221	holo-PA1221
Beamline	SSRL BL 9-2	SSRL BL 9-2
Wavelength (Å)	0.9795	0.9795
Space Group	P4₃2₁2	C222₁
Unit cell a, b, c (Å),	92.56, 92.56, 164.39	53.19, 231.18, 122.05
Asymmetric unit	1 molecule	1 molecule
Resolution range	30.0-2.15	61.0-2.55
No. Obs.	275,595	97,138
No. unique reflections	36,771	25,006
Completeness % (outer)	92.83 (91.3)	100 (99.4)
I/σ (outer)	12.7 (2.2)	9.4 (2.2)
R_merge (%) (outer)	8.7 (49)	11.4 (57.1)
Structure Refinement
Resolution range	29.38-2.15	61.03-2.55
R-factor (%)	18.6	18.2
Rfree (%)	23.4	23.8
No. protein/solvent atom	3780/243	4389/77
RMSD bond distances (Å)	0.009	0.008
RMSD bond angles (°)	1.27	1.36
Average B-factor (Å²)
Protein, Solvent, Ligands	38.1, 37.8, 26.3	40.6, 32.6, 27.7
Ramachandran analysis
Preferred (%)	97.6	95.6
Allowed (%)	1.8	3.5
Outliers (%)	0.2	0.2