6UMZ

Crystal structure of photoactive yellow protein (PYP); 3-Br-p-coumaric acid chromophore

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.885570
Spacegroup name	P 63
Unit cell lengths	65.767, 65.767, 40.577
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.050 - 0.900
R-factor	0.127
Rwork	0.127
R-free	0.13700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nwz
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHENIX
Refinement software	PHENIX (1.13RC2_2986)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.050	0.920
High resolution limit [Å]	0.900	0.900
Rmerge	0.065	2.011
Rmeas	0.065	2.055
Rpim	0.008	0.415
Total number of observations	4167073	68511
Number of reflections	69351	2834
<I/σ(I)>	39.1	1.9
Completeness [%]	93.7	77.5
Redundancy	60.1	24.2
CC(1/2)	1.000	0.656

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