6S58

AvaII restriction endonuclease in the absence of nucleic acids

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	73.231, 102.733, 121.197
Unit cell angles	90.00, 90.67, 90.00

Refinement procedure

Resolution	51.370 - 2.320
R-factor	0.21848
Rwork	0.216
R-free	0.25827
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6g3b
RMSD bond length	0.008
RMSD bond angle	1.141
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.300	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.099	0.452
Rmeas	0.119	0.550
Rpim	0.065	0.309
Number of reflections	37373	3687
<I/σ(I)>	5.5	1.8
Completeness [%]	99.9	99.8
Redundancy	3.3	3.1
CC(1/2)	0.990	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.03 M CaCl2, 0.1 M MES/imidazole, pH 6.5, 12.5% v/v MPD, 12.5% w/v PEG 1000, 12.5% w/v PEG 3350 (Morpheus screen A4 condition with MgCl2 eliminated).