6OB5

Computationally-designed, modular sense/response system (S3-2D)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.12
Spacegroup name	P 1 21 1
Unit cell lengths	44.570, 190.920, 55.480
Unit cell angles	90.00, 90.15, 90.00

Refinement procedure

Resolution	95.460 - 2.208
R-factor	0.2384
Rwork	0.202
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1svx 1fqd
RMSD bond length	0.003
RMSD bond angle	0.562
Data reduction software	xia2
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX ((dev_3120: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.470	2.240
High resolution limit [Å]	2.200	2.200
Rpim	0.033	0.090
Number of reflections	45972	7746
<I/σ(I)>	17.5	8.3
Completeness [%]	98.5	91.5
Redundancy	3.7	3.6
CC(1/2)	0.997	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	293	0.1M Tris Buffer, 0.1M sodium chloride, and 32% PEG-6000