3U16

Structure of BasE N-terminal domain from Acinetobacter baumannii bound to 6-(p-benzyloxy)phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	113
Detector technology	CCD
Collection date	2010-03-24
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	66.093, 144.780, 148.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.650 - 2.100
R-factor	0.1866
Rwork	0.185
R-free	0.21880
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3o84
RMSD bond length	0.007
RMSD bond angle	1.058
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC ((Diff. Fourier))
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.102	0.542
Number of reflections	82980
<I/σ(I)>	11.8
Completeness [%]	98.0	88.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	287	5-15% PEG 8000, 5% MPD, 250-600 MM CaCl2, 50 MM BTP, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 287K