7DI1

Crystal structure of the rationally designed mkDPBB_sym_86 protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-01
Detector	RAYONIX MX225-HS
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	31.238, 85.302, 32.604
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.455 - 2.097
R-factor	0.2108
Rwork	0.205
R-free	0.26410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dg7
RMSD bond length	0.008
RMSD bond angle	1.078
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.220
High resolution limit [Å]	2.097	2.097
Number of reflections	8524	1471
<I/σ(I)>	12.8
Completeness [%]	84.8
Redundancy	7.67
CC(1/2)	0.997	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	100mM HEPES pH 7.0, 15% PEG 20000