4F7V

Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1D (HP26)

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	2010-07-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	53.118, 70.581, 36.261
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.569 - 1.730
R-factor	0.1755
Rwork	0.172
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3udv
RMSD bond length	0.012
RMSD bond angle	1.379
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.730
High resolution limit [Å]	1.670	3.600	1.670
Rmerge	0.086	0.049	0.411
Number of reflections	14746
<I/σ(I)>	9.1	28.6	1.85
Completeness [%]	89.0	99.6	49.1
Redundancy	4.9	5.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	PEG 3350, NaCl, HEPES, pH 7.5, vapor diffusion, sitting drop, temperature 292K