5NFX

Deinococcus radiodurans BphP PAS-GAF Y263F mutant

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	2015-10-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87260
Spacegroup name	C 1 2 1
Unit cell lengths	94.240, 54.580, 70.560
Unit cell angles	90.00, 92.20, 90.00

Refinement procedure

Resolution	19.930 - 1.340
R-factor	0.1451
Rwork	0.143
R-free	0.18230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o9c
RMSD bond length	0.014
RMSD bond angle	1.754
Data reduction software	XDS
Data scaling software	XSCALE (Nov 1, 2016)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.930	19.930	1.380
High resolution limit [Å]	1.340	15.000	1.340
Rmerge	0.059	0.033	1.333
Rmeas	0.068	0.040	1.538
Total number of observations	331083
Number of reflections	80229	38	5970
<I/σ(I)>	10.51	33.75	0.89
Completeness [%]	99.8	55.1	99.7
Redundancy	4.127	3.289	3.943
CC(1/2)	0.998	0.999	0.311

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.95	293	sodium acetate, PEG 400, DTT, 2-methyl-2,4-pentanediol