8BCS

X-ray crystal structure of a de novo designed helix-loop-helix homodimer in an anti arrangement, CC-HP1.0

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	2019-10-12
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 31 2 1
Unit cell lengths	36.438, 36.438, 59.329
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.560 - 2.100
R-factor	0.2396
Rwork	0.237
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q5s
RMSD bond length	0.008
RMSD bond angle	0.988
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.560	31.560	2.020
High resolution limit [Å]	1.990	5.390	1.990
Rmeas	0.038	0.024	1.813
Number of reflections	3400	204	161
<I/σ(I)>	27	70.9	1.1
Completeness [%]	100.0		97.6
Redundancy	16.5		8.7
CC(1/2)	1.000	1.000	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2 M sodium acetate trihydrate, 0.1 M sodium cacodylate, 30% w/v PEG 8000, pH 6.5