9B2E

DHNA associated with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER X8 PROTEUM
Temperature [K]	125
Detector technology	PIXEL
Collection date	2020-11-20
Detector	Bruker PHOTON III
Wavelength(s)	0.56
Spacegroup name	P 4 21 2
Unit cell lengths	81.386, 81.386, 74.862
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.330 - 1.950
R-factor	0.2056
Rwork	0.205
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.089
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.330	2.020
High resolution limit [Å]	1.950	1.950
Number of reflections	34614	1847
<I/σ(I)>	11.45
Completeness [%]	98.0
Redundancy	1.8
CC(1/2)	0.997	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298.15	8% PEG4000, 100 mM lithium sulfate