7F1J

Designed enzyme RA61 M48K/I72D mutant: form III

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	36.032, 63.347, 39.772
Unit cell angles	90.00, 109.84, 90.00

Refinement procedure

Resolution	37.410 - 1.600
R-factor	0.1838
Rwork	0.182
R-free	0.21320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b5l
RMSD bond length	0.009
RMSD bond angle	1.036
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	1.700
High resolution limit [Å]	1.600	1.600
Number of reflections	22093	3543
<I/σ(I)>	6.1	1.6
Completeness [%]	99.3
Redundancy	3.3
CC(1/2)	0.990	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M tris hydrochloride, pH 8.5, 2.0 M ammonium phosphate monobasic, 2 mM acetylacetone