7R4S

Crystal structure of PpSB1-LOV-I48T mutant (dark state)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	101.416, 72.146, 91.715
Unit cell angles	90.00, 90.18, 90.00

Refinement procedure

Resolution	36.190 - 2.750
R-factor	0.2313
Rwork	0.229
R-free	0.27850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j3w
RMSD bond length	0.001
RMSD bond angle	0.306
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19rc6_4061)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.860	2.900
High resolution limit [Å]	2.750	2.750
Rmerge	0.172	0.889
Rmeas	0.192	0.999
Rpim	0.082	0.445
Number of reflections	17276	2502
<I/σ(I)>	3.4	0.7
Completeness [%]	99.4	99.2
Redundancy	4.8	4.9
CC(1/2)	0.991	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	292.15	0.2 M sodium chloride, 0.1 M MES pH 6.0, 15 % (v/v) pentaerythritol propoxylate