8E03

Crystal structure of photoactive yellow protein (PYP); F96oCNF M100D 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	65.713, 65.713, 40.994
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.860 - 1.240
R-factor	0.1499
Rwork	0.148
R-free	0.18060
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	Inner shell	Outer shell
Low resolution limit [Å]	33.260	33.260	1.260
High resolution limit [Å]	1.240	6.800	1.240
Rmerge	0.124	0.045	3.078
Rmeas	0.126	0.045	3.141
Rpim	0.019	0.007	0.596
Total number of observations	1164451	7797	26509
Number of reflections	28227	197	1033
<I/σ(I)>	17.6	67.5	1.2
Completeness [%]	98.7	99.6	74
Redundancy	41.3	39.6	25.7
CC(1/2)	1.000	1.000	0.443

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; 2.4 M ammonium sulfate