5NM3

Deinococcus radiodurans BphP PAS-GAF-PHY Y263F mutant, pre-illuminated

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	CCD
Collection date	2015-10-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87260
Spacegroup name	P 21 21 21
Unit cell lengths	85.700, 198.500, 223.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.980 - 3.300
R-factor	0.2351
Rwork	0.234
R-free	0.26680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c5k
RMSD bond length	0.007
RMSD bond angle	1.172
Data reduction software	XDS
Data scaling software	XSCALE (Nov 1, 2016)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.980	19.980	3.380
High resolution limit [Å]	3.300	15.000	3.300
Rmerge	0.157	0.029	1.469
Rmeas	0.180	0.033	1.677
Total number of observations	236771
Number of reflections	57827	400	4096
<I/σ(I)>	7.68	32.53	0.96
Completeness [%]	99.1	54.3	99.9
Redundancy	4.094	3.902	4.309
CC(1/2)	0.994	0.999	0.312

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	100 mM Tris/HCl pH 8.5, 200 mM NaCl, 25% PEG3350