8E09

Crystal structure of photoactive yellow protein (PYP); F96oCNF M100E 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	66.206, 66.206, 40.608
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.100 - 1.010
R-factor	0.147
Rwork	0.146
R-free	0.16400
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]	40.610	1.020
High resolution limit [Å]	1.010	1.010
Rmerge	0.146	3.137
Rmeas	0.147	3.199
Rpim	0.023	0.606
Total number of observations	2188124	56554
Number of reflections	53507	2164
<I/σ(I)>	14.1	1.2
Completeness [%]	99.1	81
Redundancy	40.9	26.1
CC(1/2)	0.999	0.549

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; 2.2 M ammonium sulfate