6LXX

Frog EPDR1 with an Ir atom

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2018-06-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1054
Spacegroup name	P 65 2 2
Unit cell lengths	62.008, 62.008, 233.409
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.260 - 2.400
R-factor	0.23629
Rwork	0.233
R-free	0.29333
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jl9
RMSD bond length	0.009
RMSD bond angle	1.659
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.700	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.078	0.363
Number of reflections	11076	535
<I/σ(I)>	79.3	17.7
Completeness [%]	98.3
Redundancy	18.2
CC(1/2)	0.997	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2M Calcium acetate hydrate, 0.1M Sodium cacodylate trihydrate pH 6.5, 10-25% w/v Polyethylene glycol 8000