9CGY

Structure of the Pel modification enzyme PelA from Pseudomonas thermotolerans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979338
Spacegroup name	P 21 21 21
Unit cell lengths	80.631, 93.582, 124.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.660 - 2.090
R-factor	0.1833
Rwork	0.182
R-free	0.22640
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.092
Data reduction software	XPREP
Data scaling software	XDS
Phasing software	SHELXDE
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.660	2.170
High resolution limit [Å]	2.090	2.090
Rmerge	0.049	0.222
Number of reflections	107145	10527
<I/σ(I)>	13.72
Completeness [%]	99.8	98.54
Redundancy	1.9	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.17 M ammonium sulfate, 0.085 M sodium citrate pH 5.6, 25.5% (w/v) PEG4000, and 15% (v/v) glycerol (TOP96 condition