7QST

Crystal structure of homing endonuclease-associated PhoVMA intein (C1A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	91.080, 81.870, 67.690
Unit cell angles	90.00, 112.85, 90.00

Refinement procedure

Resolution	43.510 - 2.490
R-factor	0.1861
Rwork	0.183
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cw7
RMSD bond length	0.009
RMSD bond angle	0.955
Data reduction software	XDS
Data scaling software	XDS
Phasing software	Auto-Rickshaw
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.540	2.640
High resolution limit [Å]	2.490	2.490
Rmerge	0.714
Number of reflections	16191	2599
<I/σ(I)>	17.28
Completeness [%]	99.4
Redundancy	6.4
CC(1/2)	0.999	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	100 mM HEPES pH 8.0, 5 mM cadmium chloride, 5 mM magnesium chloride, 5 mM nickel (II) chloride, 10% (w/v) polyethylene glycol (PEG) 3350