6AN4

Crystal structure of Escherichia coli HPPK in complex with bisubstrate analogue inhibitor HP-39 (J1F)

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	2014-06-21
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	43.778, 48.092, 77.043
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.846 - 1.470
R-factor	0.2003
Rwork	0.200
R-free	0.20970
Structure solution method	MIR
RMSD bond length	0.005
RMSD bond angle	0.921
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.500
High resolution limit [Å]	1.450	3.120	1.450
Rmerge	0.042	0.027	0.310
Rmeas	0.046	0.030	0.363
Rpim	0.019	0.012	0.183
Total number of observations	149656
Number of reflections	27163	3029	1531
<I/σ(I)>	11.7
Completeness [%]	91.8	95.8	52.8
Redundancy	5.5	5.8	3
CC(1/2)		0.999	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	NaCl, sodium citrate etc.