6W3D

Rd1NTF2_05 with long sheet

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	C 1 2 1
Unit cell lengths	60.076, 30.498, 61.099
Unit cell angles	90.00, 97.84, 90.00

Refinement procedure

Resolution	28.275 - 1.380
R-factor	0.1855
Rwork	0.182
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational design model
RMSD bond length	0.019
RMSD bond angle	1.549
Data reduction software	XDS (Jun 17, 2015)
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (dev-3026)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.275	28.270	1.400
High resolution limit [Å]	1.380	7.560	1.380
Rmerge	0.037	0.019	1.909
Rmeas	0.042	0.022	2.175
Rpim	0.020	0.011	1.030
Total number of observations		495	4992
Number of reflections	22794	136	1144
<I/σ(I)>	18.3	61.1	0.8
Completeness [%]	99.8	85	100
Redundancy	4.4	3.6	4.4
CC(1/2)	1.000	0.999	0.306

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	Protein at 56mg/ml, then 1:1 dilution in 0.09M Sodium fluoride; 0.09M Sodium bromide; 0.09M Sodium iodide, 0.1M Tris/BICINE pH 8.5, 50% v/v of 40% v/v PEG 500 MME; 20 % w/v PEG 20000