7CV2

Crystal structure of B. halodurans NiaR in niacin-bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97941
Spacegroup name	P 43 21 2
Unit cell lengths	42.249, 42.249, 175.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.786 - 1.802
R-factor	0.1967
Rwork	0.194
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j5y
RMSD bond length	0.003
RMSD bond angle	0.592
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.075	0.352
Number of reflections	15404	783
<I/σ(I)>	20.026	5.98
Completeness [%]	97.8	99.9
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	M Bis-Tris pH 8.5, PEG 6000, niacin