4NQ8

Crystal structure of a trap periplasmic solute binding protein from Bordetella bronchispeptica (bb3421), target EFI-510039, with density modeled as pantoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-08
Detector	RAYONIX MX-225
Wavelength(s)	0.9793
Spacegroup name	P 1
Unit cell lengths	39.004, 56.352, 75.609
Unit cell angles	99.21, 92.01, 106.23

Refinement procedure

Resolution	25.296 - 1.500
R-factor	0.1593
Rwork	0.158
R-free	0.18400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	Same crystal form solved by Iodine SAD phasing.
RMSD bond length	0.010
RMSD bond angle	1.263
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHENIX (AUTOSOLVE)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.370	25.296	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge	0.072	0.033	0.672
Total number of observations		9420	45517
Number of reflections	88845
<I/σ(I)>	9.7	16.7	1.1
Completeness [%]	91.2	87.5	89.5
Redundancy	3.6	3.5	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	Protein (36.0 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT); Reservoir (MCSG1(F10), 2.0 M Ammonium Sulfate 0.1 M Tris); Cryoprotection (20% reservoir, 80% of 2.0 M Lithium Sulfate, Ligand Copurified with Protein), VAPOR DIFFUSION, SITTING DROP, temperature 298K