8SK1

Bacillus anthracis HPPK in complex with bisubstrate inhibitor HP-73

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	2020-08-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	41.456, 66.082, 117.667
Unit cell angles	90.00, 91.17, 90.00

Refinement procedure

Resolution	29.411 - 2.000
R-factor	0.2158
Rwork	0.213
R-free	0.25770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.055
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.16_3549: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.138	0.112	0.767
Rpim	0.093	0.069	0.595
Number of reflections	19593	2167	1969
<I/σ(I)>	2.14	6.89	1.08
Completeness [%]	88.7
Redundancy	2.7
CC(1/2)	0.961	0.973	0.390

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	PEG3350, ammonium Acetate