8F8U

Bifunctional ligase/repressor BirA from Klebsiella pneumoniae (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	2022-10-30
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 2
Unit cell lengths	99.910, 155.740, 58.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.740 - 2.850
R-factor	0.2167
Rwork	0.215
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.788
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.093	2.980
High resolution limit [Å]	2.850	2.850
Rmerge	0.062	1.709
Number of reflections	20235	1012
<I/σ(I)>	17.1	1
Completeness [%]	94.2	49.3
Redundancy	6.7	6.4
CC(1/2)	1.000	0.427

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus G3: 20%(v/v) Glycerol, 10% w/v PEG 4000, 100 mM Imidazole/MES, pH 6.5, 20 mM Sodium formate, 20 mM Ammonium acetate, 20 mM Sodium citrate tribasic, 20 mM Potassium sodium tartrate and 20 mM Sodium oxamate, KlpnC.17896.a.B1.PW39036 at 30 mg/mL. Tray: Clover-Liu-S-045 / B1 , Puck: CPS5110_06, Cryo: 150% Morpheus G3. Protein crystals were dehydrated in this solution for 3 days before freezing.