8DZU

Crystal structure of photoactive yellow protein (PYP); F96oCNF M100H 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	66.249, 66.249, 40.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.120 - 1.040
R-factor	0.1439
Rwork	0.143
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	Inner shell	Outer shell
Low resolution limit [Å]	33.250	33.250	1.060
High resolution limit [Å]	1.040	5.710	1.040
Rmerge	0.149	0.065	2.892
Rmeas	0.151	0.066	2.970
Rpim	0.023	0.010	0.647
Total number of observations	1976427	13343	32700
Number of reflections	48038	328	1690
<I/σ(I)>	14.3	51.6	1.1
Completeness [%]	98.6	99.8	70.8
Redundancy	41.1	40.7	19.3
CC(1/2)	0.999	0.999	0.538

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; 2.5 M ammonium sulfate