8E1K

Crystal structure of photoactive yellow protein (PYP); F96oCNF M100Q 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	66.362, 66.362, 40.574
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.180 - 1.020
R-factor	0.148
Rwork	0.147
R-free	0.16100
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]	40.570	1.040
High resolution limit [Å]	1.020	1.020
Rmerge	0.123	3.387
Rmeas	0.124	3.460
Rpim	0.019	0.680
Total number of observations	2080017	47202
Number of reflections	50719	1956
<I/σ(I)>	16.1	1.1
Completeness [%]	98.9	77
Redundancy	41	24.1
CC(1/2)	0.999	0.463

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; 2.1 M ammonium sulfate