4PF4

1.1A X-RAY STRUCTURE OF THE APO CATALYTIC DOMAIN OF DEATH-ASSOCIATED PROTEIN KINASE 1, aa 1-277

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.973
Spacegroup name	P 21 21 21
Unit cell lengths	46.516, 62.005, 88.375
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.758 - 1.130
R-factor	0.1183
Rwork	0.117
R-free	0.14950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w4j
RMSD bond length	0.024
RMSD bond angle	2.184
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP (11.0.05)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.758	50.758	1.190
High resolution limit [Å]	1.129	3.570	1.130
Rmerge		0.042	0.709
Rmeas	0.082
Rpim	0.032	0.018	0.341
Total number of observations	601419	20784	67334
Number of reflections	96009
<I/σ(I)>	10.7	34.5	2
Completeness [%]	99.4	99.9	96.5
Redundancy	6.3	6.3	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	0.1 M HEPES, Ph=7, 2M Ammonium sulfate