5DAS

Structure of Mycobacterium tuberculosis NadD in complex with NADP, P21212, form 2

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	2014-12-04
Detector	RAYONIX MX300-HS
Wavelength(s)	0.97903
Spacegroup name	P 21 21 2
Unit cell lengths	117.820, 156.130, 48.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.080 - 2.200
R-factor	0.1958
Rwork	0.194
R-free	0.23860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4s1o
RMSD bond length	0.010
RMSD bond angle	1.367
Data reduction software	XDS (November 3, 2014)
Data scaling software	XSCALE (November 3, 2014 BUILT=20141118)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.080		2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.209	0.067	0.981
Rmeas	0.227	0.074	1.073
Total number of observations	304725
Number of reflections	46782	593	3374
<I/σ(I)>	7.97	19.27	2.14
Completeness [%]	99.9	97.7	99.4
Redundancy	6.5		6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	0.1M sodium citrate pH 5.6, 20% isopropanol, 20% PEG4000