6NN0

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with 2'-deoxycytidine and fragment degradation product B9D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-04-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	54.490, 106.560, 154.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.280 - 2.343
R-factor	0.2251
Rwork	0.222
R-free	0.29570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.067
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.680	87.680	2.430
High resolution limit [Å]	2.340	9.070	2.340
Rmerge	0.172	0.043	2.606
Rmeas	0.180	0.045	2.722
Rpim	0.052	0.013	0.768
Total number of observations	440918	8880	42718
Number of reflections	37848	773	3588
<I/σ(I)>	9.2	32.4	0.7
Completeness [%]	97.9	100	96.8
Redundancy	11.6	11.5	11.9
CC(1/2)	0.984	0.999	0.537

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	1.2 - 1.7 M ammonium sulfate, 0.1 M Tris pH 8, 10-15% glycerol