6Y85

Fragment KCL_1410 in complex with MAP kinase p38-alpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9687
Spacegroup name	I 2 2 2
Unit cell lengths	80.786, 101.952, 103.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.390 - 1.580
R-factor	0.2026
Rwork	0.201
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sov
RMSD bond length	0.006
RMSD bond angle	0.869
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.390	1.610
High resolution limit [Å]	1.580	1.580
Number of reflections	58941	2892
<I/σ(I)>	12.5	1.1
Completeness [%]	99.9	98.5
Redundancy	6.4	6.4
CC(1/2)	1.000	0.800

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