8SWT

Structure of Bacteroides fragilis PNP bound to transition state analog IMMUCILLIN H and sulfate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 63
Unit cell lengths	79.424, 79.424, 166.310
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.900 - 1.660
R-factor	0.1485
Rwork	0.147
R-free	0.17320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.733
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.900	1.690
High resolution limit [Å]	1.660	1.660
Rmerge	0.126	0.456
Rmeas	0.133	0.484
Rpim	0.043	0.162
Total number of observations	642801	30423
Number of reflections	67700	3444
<I/σ(I)>	14.1	5.7
Completeness [%]	96.8
Redundancy	9.5	8.8
CC(1/2)	0.994	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	20% (w/v) PEG 8,000, 0.2 M Magnesium acetate and 0.1 M Sodium cacodylate