8SNG

Crystal Structure of ArnB Transferase from Klebsiella aerogenes (Lattice Translocation Disorder, P21 form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-14
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	60.084, 101.351, 68.483
Unit cell angles	90.00, 101.78, 90.00

Refinement procedure

Resolution	58.820 - 1.550
R-factor	0.1992
Rwork	0.198
R-free	0.21990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.850
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]	101.350	1.590
High resolution limit [Å]	1.550	1.550
Rmerge	0.120	0.971
Rmeas	0.132	1.072
Rpim	0.053	0.449
Total number of observations	686630	47760
Number of reflections	116036	8576
<I/σ(I)>	6.1	1.6
Completeness [%]	99.9
Redundancy	5.9	5.6
CC(1/2)	0.998	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Proplex H12: 15% Ethanol, 5% MPD, 0.1M Tris pH 8.5, 0.1 M NaCl, KlaeA.17333.b.B1.PW39179 at 27 mg/mL. Plate: 13222, well H12 drop 2. Puck: PSL-1014, Cryo: CRYO: 50% Crystallant + 50% MPD. 2mM PLP and 2-oxoglutaric acidadded prior to crystallization. Partial occupanyc of PLP-Lys182 adduct and PLP-Tris adduct. The structure factors were corrected for lattice translocation disorder which caused initial high Rfactors (~25%)