3UDV

Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00000
Spacegroup name	P 21 21 2
Unit cell lengths	53.000, 70.640, 36.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.921 - 1.880
R-factor	0.2155
Rwork	0.210
R-free	0.27490
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3ude
RMSD bond length	0.013
RMSD bond angle	1.376
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	1.850
High resolution limit [Å]	1.790	3.850	1.790
Rmerge	0.074	0.035	0.322
Number of reflections	11716
<I/σ(I)>	11.8
Completeness [%]	87.6	99.9	50.4
Redundancy	6	6.6	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	PEG 3350, ammonium acetate, Bis-Tris, pH 7.5, vapor diffusion, sitting drop, temperature 292K