7TM8

Crystal structure of Bifunctional adenosylcobalamin biosynthesis protein from Klebsiella pneumoniae

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	2021-12-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9840
Spacegroup name	P 21 21 21
Unit cell lengths	63.138, 63.279, 131.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.560 - 1.650
R-factor	0.1779
Rwork	0.177
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1c9k
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.800	65.800	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.076	0.039	0.842
Rmeas	0.083	0.043	0.919
Rpim	0.034	0.017	0.365
Total number of observations	381328	4296	29148
Number of reflections	64185	842	4685
<I/σ(I)>	12.4	31.7	2.3
Completeness [%]	99.9	99.7	99.9
Redundancy	5.9	5.1	6.2
CC(1/2)	0.999	0.999	0.747

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Index A4: 2.0 M Ammonium sulfate, 0.1 M BIS-TRIS, KlpnC.20504.a.B1.PW39083 at 40 mg/mL, Tray: plate 12369 well A4 drop 1, Puck: PSL0616, Cryo: 80% crystallant + 20% glycerol