6TH2

Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	76.502, 76.837, 149.055
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.948 - 1.844
R-factor	0.1773
Rwork	0.176
R-free	0.20170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qji
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.300	68.300	1.940
High resolution limit [Å]	1.840	5.830	1.840
Rmerge	0.042	0.021	0.414
Rmeas	0.045	0.023	0.466
Rpim	0.016	0.008	0.208
Total number of observations	552418	19091	44751
Number of reflections	75835	2645	10396
<I/σ(I)>	26	75.5	2.6
Completeness [%]	99.3	99.9	95.2
Redundancy	7.3	7.2	4.3
CC(1/2)	1.000	1.000	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	20% w/v PEG 8000 0.1M MES pH 6.0 0.2 M calcium acetate