6T6O

Y201W mutant of the orange carotenoid protein from Synechocystis at pH 4.6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976250
Spacegroup name	P 32 2 1
Unit cell lengths	82.996, 82.996, 88.123
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.500 - 1.400
R-factor	0.1303
Rwork	0.128
R-free	0.16650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xb5
RMSD bond length	0.007
RMSD bond angle	1.354
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.000	42.000	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.033	0.031	1.164
Number of reflections	69390	456	3401
<I/σ(I)>	41.4	102.4	3.5
Completeness [%]	100.0	93.4	100
Redundancy	20	12.3	20.2
CC(1/2)	1.000	0.994	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.6	293	0.1 M Sodium acetate pH4.6 8 % w/v PEG 4000