8E02

Crystal structure of photoactive yellow protein (PYP); F96oCNF T103V construct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-26
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.7126
Spacegroup name	P 63
Unit cell lengths	66.305, 66.305, 40.692
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.710 - 1.090
R-factor	0.139
Rwork	0.138
R-free	0.16900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nwz
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.200	1.110
High resolution limit [Å]	1.090	1.090
Rmerge	0.178	4.225
Rmeas	0.180	4.320
Rpim	0.028	0.855
Total number of observations	1730378	35988
Number of reflections	41825	1483
<I/σ(I)>	15.8	1.6
Completeness [%]	98.5	70.7
Redundancy	41.4	24.3
CC(1/2)	1.000	0.386

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	20 mM potassium phosphate, pH 6.0, 1 M NaCl; 2.0 M ammonium sulfate