8E1L

Crystal structure of photoactive yellow protein (PYP); F96oCNF M100N 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	66.268, 66.268, 40.742
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.130 - 1.200
R-factor	0.16
Rwork	0.159
R-free	0.18800
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]	33.220	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.195	3.254
Rmeas	0.197	3.316
Rpim	0.030	0.610
Total number of observations	1299513	31725
Number of reflections	31397	1136
<I/σ(I)>	12.3	1.2
Completeness [%]	98.6	72.6
Redundancy	41.4	27.9
CC(1/2)	0.999	0.650

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; 2.6 M ammonium sulfate