3BLR

Crystal Structure of Human CDK9/cyclinT1 in complex with Flavopiridol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-18
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9765
Spacegroup name	H 3
Unit cell lengths	173.922, 173.922, 97.173
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.960 - 2.800
Rwork	0.176
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3blh
RMSD bond length	0.004
RMSD bond angle	0.660
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASES
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.378	59.550	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge	0.093	0.064	0.585
Total number of observations		4363	22770
Number of reflections	26960
<I/σ(I)>	5	9.5	1.2
Completeness [%]	99.8	95.4	100
Redundancy	5.7	5.3	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	277	0.1M NaK phosphate, 20% PEG 1000, 0.2M NaCl, 4mM TCEP, 0.1mM Flavopiridol , pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K