7KDR

Crystal structure of Escherichia coli HPPK in complex with bisubstrate inhibitor HP-75

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	PIXEL
Collection date	2020-02-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	61.446, 42.797, 56.283
Unit cell angles	90.00, 101.54, 90.00

Refinement procedure

Resolution	28.971 - 1.488
R-factor	0.1641
Rwork	0.162
R-free	0.20060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kdo
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.530
High resolution limit [Å]	1.480	3.190	1.480
Rmerge	0.123	0.095	0.325
Rmeas	0.134	0.104	0.385
Rpim	0.053	0.041	0.201
Total number of observations	122333
Number of reflections	22571	2409	1503
<I/σ(I)>	12.4
Completeness [%]	94.6	97.9	64.3
Redundancy	5.4	6.3	2.6
CC(1/2)		0.986	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	292	PEG-8000