7QG4

Apo crystal structure of a mutant of SN243 (D415N)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9999
Spacegroup name	P 1
Unit cell lengths	62.396, 82.413, 92.077
Unit cell angles	113.33, 90.43, 90.94

Refinement procedure

Resolution	75.770 - 2.080
R-factor	0.2489
Rwork	0.249
R-free	0.25080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7qe1
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.980	75.980	2.190
High resolution limit [Å]	2.080	6.570	2.080
Rmerge	0.111	0.055	1.991
Rmeas	0.131	0.065	2.353
Rpim	0.070	0.035	1.248
Total number of observations	347587	10826	51390
Number of reflections	100349	3204	14579
<I/σ(I)>	5.3	17.7	0.6
Completeness [%]	97.8	98.5	97
Redundancy	3.5	3.4	3.5
CC(1/2)	0.995	0.994	0.404

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES pH 6.5, 0.01 M ZnSO4 and 25% PEG MME 550