8SU6

Crystal Structure of ArnB Transferase from Klebsiella aerogenes (Lattice Translocation Disorder, P1 form2)

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	60.172, 64.131, 67.252
Unit cell angles	62.96, 76.67, 62.43

Refinement procedure

Resolution	29.940 - 1.500
R-factor	0.155
Rwork	0.154
R-free	0.17510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.988
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]	59.880	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.087	0.872
Rmeas	0.103	1.030
Rpim	0.055	0.544
Total number of observations	423449	30836
Number of reflections	122421	8868
<I/σ(I)>	7.1	1.5
Completeness [%]	96.3
Redundancy	3.5	3.5
CC(1/2)	0.996	0.590

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 3. Puck: PSL-1013, Cryo: CRYO: 50% Crystallant + 50% MPD. 2mM PLP added prior to crystallization. Partial occupancy of PLP-Lys182 adduct and PLP-Tris adduct. The structure factors were corrected for lattice translocation disorder which caused initial high R factors (~25%)