9IVO

Crystal structure of KRED mutant-Y199A/N149L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2024-01-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	62.738, 118.817, 121.279
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	84.870 - 1.780
R-factor	0.16523
Rwork	0.164
R-free	0.19654
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.514
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	121.280	1.810
High resolution limit [Å]	1.780	1.780
Rmerge	0.088	0.945
Rmeas	0.092	0.989
Rpim	0.028	0.292
Total number of observations	950198	49955
Number of reflections	87610	4417
<I/σ(I)>	15.9	3
Completeness [%]	100.0
Redundancy	10.8	11.3
CC(1/2)	0.999	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M Trimethylamine N-oxide dihydrate, 0.1 M Tris pH 8.5, 20% w/v Polyethylene glycol monomethyl ether 2,000