4YBR

Structure of Mycobacterium tuberculosis NadD in complex with NADP, P21212

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	2014-06-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97903
Spacegroup name	P 21 21 2
Unit cell lengths	49.040, 141.430, 63.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.710 - 1.650
R-factor	0.1911
Rwork	0.190
R-free	0.21630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4s1o
RMSD bond length	0.010
RMSD bond angle	1.371
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.710		1.740
High resolution limit [Å]	1.650	7.370	1.650
Rmerge	0.064	0.030	0.823
Rmeas	0.071	0.034	0.999
Total number of observations	295263
Number of reflections	53277	685	3444
<I/σ(I)>	16.45	45.35	2.19
Completeness [%]	98.9	97.7	92.4
Redundancy	5.5		4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.87	298	0.1M HEPES pH 7.5, 1.26M ammonium sulfate