5OOP

Structure of CHK1 10-pt. mutant complex with AMP-PNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-09-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	45.070, 65.897, 54.642
Unit cell angles	90.00, 101.35, 90.00

Refinement procedure

Resolution	50.010 - 1.700
R-factor	0.1585
Rwork	0.157
R-free	0.19710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nvr
RMSD bond length	0.024
RMSD bond angle	2.195
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP (11.0.02)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.100	44.188	1.730
High resolution limit [Å]	1.671	6.470	1.671
Rmerge		0.021	0.300
Rmeas	0.035	0.026	0.377
Rpim	0.019	0.015	0.224
Number of reflections	35715	631	3226
<I/σ(I)>	20.8	24.7	2.6
Completeness [%]	98.2	96.7	91.2
Redundancy	3	2.9	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	7% PEG 8000, 0.1 M MES buffer, pH 6.5, 20% ethylene glycol