6OXC

Structure of Mycobacterium tuberculosis methylmalonyl-CoA mutase with adenosyl cobalamin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	77.802, 103.561, 211.197
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.967 - 1.900
R-factor	0.1639
Rwork	0.162
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2req
RMSD bond length	0.011
RMSD bond angle	1.244
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.100	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.126	0.887
Rmeas	0.160	1.104
Number of reflections	129672	6274
<I/σ(I)>	7.9	1.7
Completeness [%]	96.5	95.4
Redundancy	4.1	4
CC(1/2)	0.993	0.636

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	100 mM sodium cacodylate/HCl, pH 6.5, 800 mM sodium citrate tribasic dihydrate, 0.05% w/v casein, 0.05% w/v hemoglobin, 0.0005% w/v pepsin, 0.0005% w/v protease, 0.0005% w/v Proteinase K, 0.0005% w/v trypsin, 0.002 M HEPES sodium, pH 6.8