6W2V

Junction 23, DHR14-DHR18

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97910
Spacegroup name	P 1 21 1
Unit cell lengths	62.046, 41.084, 94.046
Unit cell angles	90.00, 104.86, 90.00

Refinement procedure

Resolution	45.450 - 2.399
R-factor	0.2465
Rwork	0.244
R-free	0.27130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational design model
RMSD bond length	0.003
RMSD bond angle	0.429
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	2.440
High resolution limit [Å]	2.399	6.510	2.400
Rmerge	0.088	0.069	0.512
Rmeas	0.096	0.076	0.571
Rpim	0.039	0.032	0.245
Number of reflections	17261	949	633
<I/σ(I)>	7.3
Completeness [%]	94.2	96.1	72.4
Redundancy	5.7	5.7	4.4
CC(1/2)		0.992	0.838

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295.15	Crystals were grown in Qiagen MPD condition A9 (0.2 M Ammonium chloride, 40% MPD) and required no additional cryopreservation