8A36

Crystal structure of PpSB1-LOV-K117E mutant (dark state), monoclinic form

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)	0.979183
Spacegroup name	C 1 2 1
Unit cell lengths	98.754, 80.929, 94.370
Unit cell angles	90.00, 93.85, 90.00

Refinement procedure

Resolution	42.500 - 2.700
R-factor	0.2273
Rwork	0.225
R-free	0.27180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j3w
RMSD bond length	0.004
RMSD bond angle	0.717
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]	49.270	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.072	1.062
Rmeas	0.078	1.148
Rpim	0.030	0.433
Number of reflections	20405	2685
<I/σ(I)>	10.7	1.5
Completeness [%]	99.6	99.8
Redundancy	6.6	6.9
CC(1/2)	0.998	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293.15	0.1 M Sodium acetate, 24% (v/v) MPD