5E44

Crystal structure of holo-FNR of A. fischeri

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.8726
Spacegroup name	I 4 2 2
Unit cell lengths	75.500, 75.500, 218.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.949 - 2.650
R-factor	0.1902
Rwork	0.188
R-free	0.24240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i20
RMSD bond length	0.013
RMSD bond angle	1.463
Data reduction software	XDS (November 3, 2014)
Data scaling software	Aimless (0.5.2)
Phasing software	PHASER
Refinement software	PHENIX (1.9-1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.950	47.950	2.740
High resolution limit [Å]	2.650	10.260	2.650
Rmerge	0.172	0.078	4.389
Rpim	0.036	0.018	0.911
Total number of observations	244255	4385	23228
Number of reflections	9607
<I/σ(I)>	14.2	45.3	1
Completeness [%]	99.8	98.8	97.9
Redundancy	25.4	21	25.8
CC(1/2)	0.997	0.995	0.376

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.4	298	MPD, MES, dithionite, anaerobic