7EJI

Crystal structure of KRED F147L/L153Q/Y190P/L199A/M205F/M206F variant and methyl methacrylate complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97919
Spacegroup name	C 1 2 1
Unit cell lengths	129.040, 55.780, 128.850
Unit cell angles	90.00, 103.67, 90.00

Refinement procedure

Resolution	50.689 - 1.560
R-factor	0.185200229813
Rwork	0.185
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rf2
RMSD bond length	0.006
RMSD bond angle	0.972
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.250	1.540
High resolution limit [Å]	1.520	1.520
Rmerge	0.051	1.061
Rpim	0.032	0.677
Number of reflections	137332	6583
<I/σ(I)>	16.3	1.7
Completeness [%]	99.7	96.6
Redundancy	6.7	6.4
CC(1/2)	0.999	0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M Bis-Tris pH 6.5, 25% (w/v) PEG 3350, 0.2 M MgCl2