6SFI

Crystal structure of p38 alpha in complex with compound 75 (MCP33)

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	2016-02-26
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	69.449, 71.289, 76.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.060 - 1.600
R-factor	0.1764
Rwork	0.175
R-free	0.20250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lar
RMSD bond length	0.016
RMSD bond angle	1.589
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.060	52.060	1.660
High resolution limit [Å]	1.600	6.200	1.600
Rmerge	0.062	0.033	0.600
Rmeas	0.073	0.036	0.700
Rpim	0.027	0.014	0.259
Number of reflections	50532	980	4946
<I/σ(I)>	15.6
Completeness [%]	99.8	98.9	99.8
Redundancy	6.8	6.3	7.1
CC(1/2)	0.999	0.999	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	277.15	25% MMW PEG smears, 0.1M MES pH 6.2