8FI3

Bifunctional ligase/repressor BirA from Klebsiella pneumoniae complexed with biotin (Domain Swapped Dimer)

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	2022-12-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 2
Unit cell lengths	153.000, 84.437, 58.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.820 - 2.900
R-factor	0.2451
Rwork	0.242
R-free	0.30590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.653
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]	47.820	3.080
High resolution limit [Å]	2.900	2.900
Rmerge	0.149	1.158
Rmeas	0.162	1.265
Rpim	0.062	0.502
Total number of observations	114603	17046
Number of reflections	17266	2720
<I/σ(I)>	9.7	1.6
Completeness [%]	99.7
Redundancy	6.6	6.3
CC(1/2)	0.996	0.555

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus H2: 20%(v/v) Ethylene glycol, 10%(w/v) PEG 8000, 100 mM Imidazole/MES, pH 6.5, 20 mM DL-Glutamic acid, 20 mM DL-Alanine; 20 mM Glycine, 20 mM DL-Lysine monohydrochloride and 20 mM DL-Serine 20mg/ml protein and 4 mM Biotin, KlpnC.17896.a.B1.PW39036 at 30 mg/mL. Tray: Liu-S-043 drop C5, Puck: PSL0113, Cryo: 150% Morpheus G3.