7F1I

Designed enzyme RA61 M48K/I72D mutant: form II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2018-03-17
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1000
Spacegroup name	P 1 21 1
Unit cell lengths	36.112, 63.428, 43.186
Unit cell angles	90.00, 112.13, 90.00

Refinement procedure

Resolution	40.000 - 1.400
R-factor	0.183
Rwork	0.182
R-free	0.20360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b5l
RMSD bond length	0.006
RMSD bond angle	0.907
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.490
High resolution limit [Å]	1.400	1.400
Number of reflections	35272	5654
<I/σ(I)>	10.1	1.6
Completeness [%]	99.3
Redundancy	3.3
CC(1/2)	0.998	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M sodium cacodylate trihydrate, pH 6.5, 1.4 M sodium acetate trihydrate, 2 mM acetylacetone