7KDO

Crystal structure of Escherichia coli HPPK in complex with bisubstrate inhibitor HP-73

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	2015-03-27
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	53.010, 70.091, 36.271
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.930 - 1.600
R-factor	0.1865
Rwork	0.184
R-free	0.22440
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3udv
RMSD bond length	0.009
RMSD bond angle	1.033
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.7.3)
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.067	0.031	0.581
Rmeas	0.074	0.034	0.682
Rpim	0.030	0.013	0.349
Total number of observations	88152
Number of reflections	17716	2004	1399
<I/σ(I)>	9.6
Completeness [%]	95.7	99.8	77.1
Redundancy	5	6.4	3.1
CC(1/2)		0.999	0.413

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	PEG 2000