6DKM

DHD131

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	2018-05-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977017
Spacegroup name	P 1 21 1
Unit cell lengths	39.199, 74.709, 105.257
Unit cell angles	90.00, 92.75, 90.00

Refinement procedure

Resolution	42.990 - 2.380
R-factor	0.2443
Rwork	0.241
R-free	0.28320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational design model
RMSD bond length	0.002
RMSD bond angle	0.446
Data reduction software	XDS (June 17, 2015)
Data scaling software	XDS (June 17, 2015)
Phasing software	PHASER (2.8.0.)
Refinement software	PHENIX ((dev_3112: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.990	2.470
High resolution limit [Å]	2.380	2.380
Rmerge	0.180	1.560
Rmeas	0.207	1.794
Rpim	0.102	0.878
Number of reflections	24465	2584
<I/σ(I)>	6.6	1
Completeness [%]	99.9	99.9
Redundancy	4.1	4.2
CC(1/2)	0.997	0.344

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290.15	0.2M Ammonium acetate, 0.1M HEPES pH 7.5, 25% (w/v) Polyethylene glycol 3,350