8P4Z

Crystal structure of the human CDK7 kinase domain in complex with LDC4297

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 41 3 2
Unit cell lengths	188.170, 188.170, 188.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.950 - 2.750
R-factor	0.226
Rwork	0.225
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.830
Data reduction software	XDS (10-JAN-2022)
Data scaling software	Aimless (0.7.9 (10-JUN-2022))
Phasing software	PHASER (2.8.3 (20-AUG-2021))
Refinement software	BUSTER (2.11.8 (22-FEB-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.950	2.900
High resolution limit [Å]	2.750	2.750
Rmerge	0.167	4.909
Rmeas	0.169	4.970
Rpim	0.027	0.773
Number of reflections	30114	4330
<I/σ(I)>	21.7	1.1
Completeness [%]	99.7	100
Redundancy	40	41
CC(1/2)	1.000	0.571

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.2 M ammonium acetate, 0.1 M sodium citrate, 12% w/v PEG 3350, 0.2 M NDSB-201