37MF

Crystal structure of DDB1 in complex with XS445479

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2025-03-25
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	62.544, 124.709, 168.627
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.970 - 2.100
R-factor	0.20177
Rwork	0.199
R-free	0.25959
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.282
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0431)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.126	0.086	0.963
Rmeas	0.136	0.093	1.037
Rpim	0.049	0.036	0.383
Number of reflections	77601	4122	3824
<I/σ(I)>	7.2
Completeness [%]	99.9	98.8	100
Redundancy	7.6	7.4	7.2
CC(1/2)	1.000	0.991	0.715

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20.0 P3350, 0.2 di-NH4tart