7HLD

PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z1401276297

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	2024-05-22
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 4
Unit cell lengths	95.528, 95.528, 45.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.800 - 1.220
R-factor	0.1793
Rwork	0.178
R-free	0.19590
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.903
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]	33.759	33.760	1.300
High resolution limit [Å]	1.220	5.680	1.220
Rmerge	0.050	0.028	1.257
Rmeas	0.053	0.029	1.524
Rpim	0.015	0.008	0.829
Total number of observations	568389
Number of reflections	57891
<I/σ(I)>	19.44	70.9	0.8
Completeness [%]	94.8	99.6	85.4
Redundancy	9.818	12.5	3.2
CC(1/2)	0.999	1.000	0.358

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