6W2R

Junction 19, DHR54-DHR79

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-09-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9999
Spacegroup name	P 1 21 1
Unit cell lengths	53.674, 109.666, 81.011
Unit cell angles	90.00, 107.50, 90.00

Refinement procedure

Resolution	46.386 - 2.344
R-factor	0.2452
Rwork	0.243
R-free	0.27410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational design model
RMSD bond length	0.003
RMSD bond angle	0.395
Data reduction software	HKL-2000 (2.3.10)
Data scaling software	HKL-2000 (2.3.10)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (dev-2849)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.390
High resolution limit [Å]	2.344	6.370	2.350
Rmerge	0.071	0.030	1.046
Rmeas	0.078	0.033	1.196
Rpim	0.033	0.014	0.564
Number of reflections	36576	1931	1573
<I/σ(I)>	8.2
Completeness [%]	97.5	99.8	84.4
Redundancy	5.5	5.9	3.9
CC(1/2)		0.999	0.509

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	10.5	295.15	Crystals were grown in Qiagen JCSG+ condition E5 (0.1M CAPS pH 10.5, 40% MPD) and required no additional cryopreservation