6Y4T

Crystal structure of p38 in complex with SR63.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	66.079, 75.030, 77.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.040 - 1.980
R-factor	0.201
Rwork	0.198
R-free	0.25080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lar
RMSD bond length	0.015
RMSD bond angle	1.587
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.040	54.037	2.090
High resolution limit [Å]	1.980	6.260	1.980
Rmerge		0.037	0.829
Rmeas	0.080	0.041	0.911
Rpim	0.033	0.018	0.372
Total number of observations		5268	23271
Number of reflections	27680	982	3990
<I/σ(I)>	11.6	28.4	2.1
Completeness [%]	100.0	99.8	100
Redundancy	5.9	5.4	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	12% PEG Smear Medium, 0.1M MES pH 6.0