5M7N

Crystal structure of NtrX from Brucella abortus in complex with ATP processed with the CrystalDirect automated mounting and cryo-cooling technology

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-03
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9660
Spacegroup name	C 2 2 21
Unit cell lengths	116.867, 191.611, 111.702
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.840 - 2.900
R-factor	0.203
Rwork	0.201
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.140
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.840	3.060
High resolution limit [Å]	2.900	2.900
Rmerge	0.181
Rmeas	0.196
Rpim	0.075
Number of reflections	28263
<I/σ(I)>	7.4	1.4
Completeness [%]	99.9	100
Redundancy	6.7	6.5
CC(1/2)		0.629

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	3.36 M sodium formate