7EAG

Crystal structure of the RAGATH-18 k-turn

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	2020-02-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9119
Spacegroup name	I 2 2 2
Unit cell lengths	62.769, 74.908, 136.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.680 - 2.500
R-factor	0.2202
Rwork	0.218
R-free	0.27460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cs1
RMSD bond length	0.003
RMSD bond angle	0.591
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.680	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.044	1.500
Rpim	0.019	0.717
Number of reflections	12955	637
<I/σ(I)>	20.2
Completeness [%]	99.9	100
Redundancy	6.3	6.4
CC(1/2)	0.999	0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	290	0.2 M Ammonium Acetate, 0.1 M tri-Sodium Citrate dihydrate pH 5.6, 30 % v/v 2-Methyl-2,4-pentanediol