6Q8P

Structure of CLK1 with bound N-methyl-10-nitropyrido[3,4-g]quinazolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	56.791, 117.553, 91.911
Unit cell angles	90.00, 99.00, 90.00

Refinement procedure

Resolution	45.390 - 3.000
R-factor	0.2005
Rwork	0.198
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v1j
RMSD bond length	0.005
RMSD bond angle	0.557
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.100	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.162	0.612
Number of reflections	23961
<I/σ(I)>	5.2	1.6
Completeness [%]	100.0	100
Redundancy	3.5	3.3
CC(1/2)	0.973	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	Protein solution: 7-8 mg/ml protein in 30 mM Hepes, pH 7.5, 300 mM NaCl, 50 mM arginine/glutamine mix 1:1, 0.5 mM TCEP, and 1% v/v glycerol. Reservoir solution: 29% (v/v) 1,2 propanediol, 0.08 M Na/K phosphate. Crystals were soaked for 72 h in reservoir solution complemented with 1 mM compound and 20% ethylene glycol.