8SWU

Structure of Clostridium perfringens PNP bound to transition state analog IMMUCILLIN H and sulfate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	72.433, 91.824, 78.409
Unit cell angles	90.00, 112.70, 90.00

Refinement procedure

Resolution	19.870 - 2.340
R-factor	0.2324
Rwork	0.231
R-free	0.26440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.568
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.1_4122: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.870	2.430
High resolution limit [Å]	2.340	2.340
Rmerge	0.204	0.756
Rmeas	0.217	0.806
Rpim	0.073	0.272
Total number of observations	338175	32293
Number of reflections	39636	3923
<I/σ(I)>	8.7	3.1
Completeness [%]	99.2
Redundancy	8.5	8.2
CC(1/2)	0.992	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	292	25% (w/v) PEG 3,350 and 0.1 M tri-Sodium citrate