6Y4X

Crystal structure of p38 in complex with SR72

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	2016-01-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	66.819, 73.999, 77.299
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.450 - 1.600
R-factor	0.1702
Rwork	0.168
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lar
RMSD bond length	0.016
RMSD bond angle	1.603
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]	77.299	77.299	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge		0.037	0.308
Rmeas	0.054	0.041	0.370
Rpim	0.023	0.017	0.200
Total number of observations	275295	9856	23164
Number of reflections	51248	1792	7310
<I/σ(I)>	17.2	37.4	3.4
Completeness [%]	99.9	99.9	99.4
Redundancy	5.4	5.5	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	277.15	12% PEG Smear Medium, 0.1M MES pH 6.2