6QA2

R80A MUTANT OF NUCLEOSIDE DIPHOSPHATE KINASE FROM MYCOBACTERIUM TUBERCULOSIS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-23
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.961
Spacegroup name	I 2 2 2
Unit cell lengths	113.107, 121.730, 150.708
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.067 - 2.200
R-factor	0.186
Rwork	0.186
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ane
RMSD bond length	0.002
RMSD bond angle	0.490
Data reduction software	iMOSFLM (v7.2.1)
Data scaling software	SCALA (v3.3.22)
Phasing software	MOLREP (v11.6.04)
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.300	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.142	0.787
Rmeas	0.152	0.843
Rpim	0.054	0.299
Number of reflections	52205	7546
<I/σ(I)>	10.4	3.1
Completeness [%]	98.1	98.3
Redundancy	7.4	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.8 M ammonium sulfate, 0.1 M HEPES-NaOH, pH 7.0