7EJJ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	C 1 2 1
Unit cell lengths	134.018, 56.025, 127.848
Unit cell angles	90.00, 104.29, 90.00

Refinement procedure

Resolution	41.627 - 1.800
R-factor	0.162697112241
Rwork	0.161
R-free	0.19569
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rf2
RMSD bond length	0.007
RMSD bond angle	0.989
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.250	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.044	0.244
Rmeas	0.052	0.293
Rpim	0.028	0.160
Number of reflections	84521	4424
<I/σ(I)>	27.4
Completeness [%]	98.9	98.3
Redundancy	6.5	6.2
CC(1/2)	0.999	0.969

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