6RPQ

Crystal structure of PhoCDC21-1 intein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	I 41
Unit cell lengths	100.920, 100.920, 91.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.460 - 2.654
R-factor	0.204
Rwork	0.202
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1euv 6rpp
RMSD bond length	0.004
RMSD bond angle	0.887
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.15.1_3469: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.460	3.010	2.810
High resolution limit [Å]	2.650	2.810	2.650
Rmeas	0.094	0.860	1.679
Number of reflections	13373	2011	2154
<I/σ(I)>	18.23	2.62	1.24
Completeness [%]	100.0	100	99.9
Redundancy	13.8	13.7	14.2
CC(1/2)	0.999	0.923	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	tri-ammonium citrate