8AJ2

structure of the ordered core of Knr4 (loop 189-217 deleted)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8856
Spacegroup name	P 62
Unit cell lengths	103.129, 103.129, 93.587
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.160 - 2.200
R-factor	0.1696
Rwork	0.168
R-free	0.20050
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5j1b
RMSD bond length	0.015
RMSD bond angle	2.286
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.160	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.071	1.143
Rmeas	0.076	1.196
Rpim	0.022	0.352
Number of reflections	28787	2454
<I/σ(I)>	18.7	2.1
Completeness [%]	99.9	99.4
Redundancy	11.3	11.4
CC(1/2)	0.990	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	285	28 %v/v PSB (Complex ingredient) 0.05 M (NH4)2SO4 (Salt) 0.05 M LiSO4 (Salt) 0.1 M BIS-TRIS prop 8.5 pH (Buffer)