9JZ1

Crystal structure of Nir2 C-terminal domain in complex with phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9794
Spacegroup name	P 21 21 21
Unit cell lengths	69.978, 108.844, 120.582
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.603 - 2.402
R-factor	0.2133
Rwork	0.211
R-free	0.26020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.030
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.108	0.058	0.456
Rmeas	0.118	0.063	0.528
Rpim	0.047	0.024	0.259
Total number of observations	193557
Number of reflections	36175	1972	1738
<I/σ(I)>	8
Completeness [%]	98.6	98.3	97.8
Redundancy	5.4	6.6	3.6
CC(1/2)	0.981	0.997	0.152

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	9% polyethylene glycol (PEG) 4000, 100mM HEPES pH 7.5, 1% ethanol, 4mM calcium chloride