8SNJ

Crystal Structure of ArnB Transferase from Klebsiella aerogenes (Lattice Translocation Disorder, P1 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
Unit cell lengths	60.122, 68.346, 157.190
Unit cell angles	78.60, 79.12, 78.28

Refinement procedure

Resolution	66.000 - 1.750
R-factor	0.2038
Rwork	0.202
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.013
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_4933: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	152.230	1.800
High resolution limit [Å]	1.750	1.750
Rmerge	0.114	0.764
Rmeas	0.134	0.893
Rpim	0.070	0.460
Total number of observations	839200	62709
Number of reflections	231980	16941
<I/σ(I)>	5.3	1.5
Completeness [%]	96.9
Redundancy	3.6	3.7
CC(1/2)	0.997	0.872

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-1009, Cryo: CRYO: 50% Crystallant + 50% MPD. 2mM PLP added 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%)