6W3W

An enumerative algorithm for de novo design of proteins with diverse pocket structures

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]	293
Detector technology	CCD
Collection date	2019-03-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 41 21 2
Unit cell lengths	48.864, 48.864, 84.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.310 - 1.550
R-factor	0.1985
Rwork	0.195
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design Model
RMSD bond length	0.004
RMSD bond angle	0.633
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.15rc3_3435)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.310	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.115
Rpim	0.032
Number of reflections	15581	781
<I/σ(I)>	13.7	0.8
Completeness [%]	100.0
Redundancy	13.7
CC(1/2)	0.999	0.423

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.09 M Sodium nitrate, 0.09 Sodium phosphate dibasic, 0.09 M Ammonium sulfate; 0.1 M Tris (base) & BICINE pH 8.5; 12.5 % v/v MPD; 12.5% PEG 1000; 12.5% w/v PEG 3350