6Y7X

Fragment KCL_771 in complex with MAP kinase p38-alpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	I 2 2 2
Unit cell lengths	80.864, 102.777, 103.358
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.690 - 1.450
R-factor	0.2114
Rwork	0.210
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sov
RMSD bond length	0.006
RMSD bond angle	0.823
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.750	1.470
High resolution limit [Å]	1.450	1.450
Number of reflections	76325	3742
<I/σ(I)>	12.7	1.4
Completeness [%]	99.9	98.8
Redundancy	6.5	6.6
CC(1/2)	1.000	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	15% PEG400, 5% PEG550-MME, 0.1M CALCIUM ACETATE, 0.1M MES PH6.0