8K89

Crystal structure of NFIL3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-12
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	40.116, 65.684, 85.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.520 - 2.100
R-factor	0.2378
Rwork	0.235
R-free	0.28890
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	0.955
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.750	2.210
High resolution limit [Å]	2.100	2.100
Number of reflections	12570	1967
<I/σ(I)>	13.7
Completeness [%]	91.0	99.9
Redundancy	5.5
CC(1/2)	0.997	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M Sodium cacodylate trihydrate pH 6.5, 1.4 M Sodium acetate trihydrate