3UDE

Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00000
Spacegroup name	P 21 21 2
Unit cell lengths	52.910, 70.980, 36.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.473 - 1.881
R-factor	0.1837
Rwork	0.178
R-free	0.23700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3ilj
RMSD bond length	0.012
RMSD bond angle	1.382
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.890
High resolution limit [Å]	1.820	3.920	1.820
Rmerge	0.084	0.033	0.561
Number of reflections	11525
<I/σ(I)>	8.2
Completeness [%]	89.7	99.5	51.9
Redundancy	6.1	6.7	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	PEG 3350, ammonium acetate, Bis-Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K