5JUR

PB2 bound to an azaindole inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-19
Detector	MAR CCD 165 mm
Wavelength(s)	0.979460
Spacegroup name	P 65
Unit cell lengths	81.180, 81.180, 54.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.530 - 2.930
R-factor	0.181
Rwork	0.181
R-free	0.19800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4nce
RMSD bond length	0.010
RMSD bond angle	1.190
Data scaling software	SCALA (3.3.15)
Phasing software	BUSTER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.551	32.551	2.950
High resolution limit [Å]	2.801	8.860	2.802
Rmerge		0.019	0.607
Number of reflections	5006
<I/σ(I)>	18.1	25.5	1.3
Completeness [%]	97.4	97.9	100
Redundancy	4.9	4.6	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	293	1 uL protein solution (2.8 mg/mL protein, 50 mM Tris, pH 8, 200 mM sodium chloride, 2 mM dithiothreitol, 1 mM anthraquinone-2,6-disulfonic acid disodium salt, 7.5 mM GTP) + 0.4 uL well solution (1.5 M sodium formate, 100 mM sodium citrate, pH 4.7, 10 mM dithiothreitol) suspended over 1 mL of well solution, crystals transferred to a soaking solution (3.25 M sodium formate, 100 mM sodium citrate, pH 4.7) containing 1 mM inhibitor, incubated approximately 15 hours at room temperature, and then transferred to a cryo-preservative solution (soaking solution with 25% v/v glycerol) prior to freezing in liquid nitrogen