6T6K

Y201W mutant of the orange carotenoid protein from Synechocystis at pH 6.5

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	2019-10-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976250
Spacegroup name	P 32 2 1
Unit cell lengths	82.726, 82.726, 88.044
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.540 - 1.370
R-factor	0.1369
Rwork	0.135
R-free	0.16680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xb5
RMSD bond length	0.007
RMSD bond angle	1.357
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.020	44.020	1.390
High resolution limit [Å]	1.370	7.380	1.370
Rmerge	0.047	0.043	1.532
Total number of observations	1480976	7583	74704
Number of reflections	73479	532	3694
<I/σ(I)>	29.1	81.5	2.3
Completeness [%]	100.0	97.6	100
Redundancy	20.2	14.3	20.2
CC(1/2)	0.999	0.993	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	0.1M DL-Glutamic acid monohydrate; 0.1M DL-Alanine; 0.1M Glycine; 0.1M DL-Lysine monohydrochloride; 0.1M DL-Serine; 0.1M Imidazole; MES monohydrate (acid), pH 6.5; 20% v/v Ethylene glycol; 10 % w/v PEG 8000