7HO7

PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z30820160

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-04
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92134
Spacegroup name	I 4
Unit cell lengths	95.400, 95.400, 45.739
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.460 - 1.300
R-factor	0.1851
Rwork	0.184
R-free	0.20440
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.790
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.450	67.450	1.320
High resolution limit [Å]	1.300	7.120	1.300
Rmerge	0.063	0.031	1.240
Rmeas	0.066	0.033	1.419
Rpim	0.019	0.010	0.663
Total number of observations	560400	4150	9205
Number of reflections	49717	341	2065
<I/σ(I)>	19.2	112.7	0.5
Completeness [%]	98.2	99.9	83.3
Redundancy	11.3	12.2	4.5
CC(1/2)	0.999	0.997	0.328

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	4 % PEG 400, 2 M AmmSO4, 0.1 M HEPES pH 8