9W5L

Crystal structure of KRED mutant-Y199A/N149L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2023-04-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	65.985, 122.054, 147.951
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.980 - 2.940
R-factor	0.20185
Rwork	0.190
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.980	3.120
High resolution limit [Å]	2.940	2.940
Rmerge	0.279	0.898
Rmeas	0.316	0.954
Rpim	0.107	0.315
Number of reflections	24351	4152
<I/σ(I)>	4.3
Completeness [%]	92.9
Redundancy	8.7	9.1
CC(1/2)	0.982	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	0.49 M Sodium phosphate monobasic monohydrate, 0.91 M Potassium phosphate dibasic,