7RMY

De Novo designed tunable protein pockets, D_3-337

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.99996
Spacegroup name	P 41 21 2
Unit cell lengths	90.723, 90.723, 108.709
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.570 - 3.170
R-factor	0.2395
Rwork	0.235
R-free	0.28250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	De novo Designed Model
RMSD bond angle	12.803
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.280
High resolution limit [Å]	3.170	3.170
Number of reflections	7677	591
<I/σ(I)>	12.5	2
Completeness [%]	94.0
Redundancy	14.9
CC(1/2)	0.905	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	PEG 4000, glycerol, magnesium chloride, calcium chloride, and bicine-Trizma base