6UN0

Crystal structure of photoactive yellow protein (PYP); F96(4-IF) construct with 3-Br-p-coumaric acid chromophore

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.72929
Spacegroup name	P 63
Unit cell lengths	65.891, 65.891, 40.685
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.360 - 0.850
R-factor	0.1243
Rwork	0.124
R-free	0.13330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nwz
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.13rc2_2986)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.360	23.360	0.870
High resolution limit [Å]	0.850	3.800	0.850
Rmerge	0.077	0.040	1.556
Rmeas	0.079	0.041	1.640
Total number of observations	1436878
Number of reflections	88292	1044	6469
<I/σ(I)>	17.76	73.16	1.2
Completeness [%]	99.9	99.7	99.4
Redundancy	16.274	20.15	10.1
CC(1/2)	1.000	0.999	0.527

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; 1.9 M ammonium sulfate