9NCX

NitrOFF1 "ON" State

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-24
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.999
Spacegroup name	C 2 2 21
Unit cell lengths	132.905, 188.352, 188.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.770 - 3.000
R-factor	0.2399
Rwork	0.238
R-free	0.27980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.093
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.770	3.050
High resolution limit [Å]	2.890	2.890
Rmerge	0.222	0.879
Rpim	0.125
Number of reflections	48832	2195
<I/σ(I)>	7.2
Completeness [%]	93.2
Redundancy	4
CC(1/2)	0.977	0.374

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	300	1M Ammonium Phosphate, 0.1M TRIS pH (7.0)