8E1W

Neutron crystal structure of Panus similis AA9A at room temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2020-08-10
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	P 41 3 2
Unit cell lengths	126.469, 126.469, 126.469
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.800 - 2.800
Rwork	0.225
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n04
RMSD bond length	0.030
RMSD bond angle	2.357
Data reduction software	Mantid
Data scaling software	LAUENORM
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.670	2.900
High resolution limit [Å]	2.100	2.800
Rmeas	0.185
Rpim	0.057	0.480
Number of reflections	20749	2019
<I/σ(I)>	14.16
Completeness [%]	99.9
Redundancy	10.3
CC(1/2)	0.988	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	283	1.30 M NaCl, 0.1 M citric acid
1	VAPOR DIFFUSION, SITTING DROP	3.5	283	1.30 M NaCl, 0.1 M citric acid