6W2Q

Junction 34, DHR53-DHR4

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	2016-09-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	43.934, 57.578, 71.729
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.901 - 1.800
R-factor	0.2038
Rwork	0.201
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational design model
RMSD bond length	0.003
RMSD bond angle	0.491
Data reduction software	HKL-2000 (2.3.10)
Data scaling software	HKL-2000 (2.3.10)
Phasing software	PHASER (2.7.18)
Refinement software	PHENIX (dev-2611)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.070	0.030	1.741
Rmeas	0.076	0.033	1.930
Rpim	0.029	0.013	0.817
Total number of observations	124942
Number of reflections	18766	1054	920
<I/σ(I)>	7.9
Completeness [%]	99.4	99.3	99.4
Redundancy	6.7	6.4	5.3
CC(1/2)		0.999	0.280

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295.15	Crystals were grown in Qiagen JCSG Core III suite condition G5 (0.2M calcium chloride dihydrate, 20% (w/v) PEG 3500). Crystals were briefly soaked in crystallization condition supplemented with 25% (v/v) PEG 400 as a cryoprotectant