6DLM

DHD127

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	2018-02-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999995
Spacegroup name	P 21 21 21
Unit cell lengths	44.918, 48.755, 64.152
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.817 - 1.753
R-factor	0.1974
Rwork	0.197
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational design model
RMSD bond length	0.011
RMSD bond angle	1.157
Data reduction software	HKL-2000 (715)
Data scaling software	HKL-2000 (715)
Phasing software	PHASER (2.8.0.)
Refinement software	PHENIX ((dev_3084: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.800
High resolution limit [Å]	1.750	1.750
Rmerge	0.123	0.734
Rmeas	0.132	0.787
Rpim	0.048	0.282
Number of reflections	14674	1189
<I/σ(I)>	18.1	2.16
Completeness [%]	100.0	99.9
Redundancy	7.7	7.7
CC(1/2)	0.999	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	290.15	Molecular Dimensions Morpheus condition E9 - 0.12M Ethylene glycols (0.3M Diethylene glycol; 0.3M Triethylene glycol; 0.3M Tetraethylene glycol; 0.3M Pentaethylene glycol), 0.1M Buffer System 3 (1.0M Tris (base); BICINE, pH 8.5 at 20C), pH 8.5, 50% (v/v) Precipitant Mix 1 (40% v/v PEG 500* MME; 20% w/v PEG 20000)