5SWK

Crystal structure of p53 epitope-scaffold based on a inhibitor of cysteine proteases in complex with human MDM2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 43 21 2
Unit cell lengths	87.361, 87.361, 160.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.989 - 1.923
R-factor	0.2227
Rwork	0.221
R-free	0.24870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	modified 3EQS and 3M86
RMSD bond length	0.005
RMSD bond angle	0.832
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9-1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.770	61.770	1.970
High resolution limit [Å]	1.920	9.020	1.920
Rmerge	0.148	0.026	2.201
Number of reflections	48192
<I/σ(I)>	9.8
Completeness [%]	100.0	99.4	100
Redundancy	7.3	5.8	7.1
CC(1/2)	0.998	0.999	0.288

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	292	0.1 M NaCl 0.1 M HEPES pH 7.5 1.6 M (NH4)2SO4