6BUV

Structure of Mycobacterium tuberculosis NadD in complex with inhibitor [(1~{R},2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexyl] 2-[3-methyl-2-(phenoxymethyl)benzimidazol-1-yl]ethanoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	H 3 2
Unit cell lengths	163.730, 163.730, 153.650
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.102 - 1.860
R-factor	0.1716
Rwork	0.171
R-free	0.19180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4s1o
Data reduction software	XDS (November 3, 2014)
Data scaling software	XSCALE (November 3, 2014)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (1.13rc2_2975)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.102	52.102	1.910
High resolution limit [Å]	1.860	8.320	1.860
Rmerge	0.077	0.043	1.146
Rmeas	0.090	0.052	1.329
Total number of observations	248001
Number of reflections	65723	746	4841
<I/σ(I)>	11.08	27.84	1.72
Completeness [%]	99.3	92.4	100
Redundancy	3.773	3.464	3.76
CC(1/2)	0.996	0.993	0.547

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	294	0.1 M sodium/potassium phosphate, pH 6.2, 2.5 M sodium chloride