6W9E

Crystal Structure of Human CDK9/cyclinT1 in complex with MC180295

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97935
Spacegroup name	H 3
Unit cell lengths	173.340, 173.340, 97.368
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	86.670 - 3.100
R-factor	0.175
Rwork	0.172
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3blq
RMSD bond length	0.010
RMSD bond angle	2.052
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (1.13)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.670	3.180
High resolution limit [Å]	3.100	3.100
Rmerge	0.061	0.885
Number of reflections	19797	1424
<I/σ(I)>	14.9	1.2
Completeness [%]	99.6	96.6
Redundancy	4.4	4.5
CC(1/2)	0.999	0.566

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	277	0.1M Na/K phosphate pH6.2, 200mM NaCl, 4mM TCEP and 1~6% PEG1000