36OU

Room-temperature multiconformer model of PSD-95 PDZ3-CRIPT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	277
Detector technology	PIXEL
Collection date	2013-06-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97945
Spacegroup name	P 41 3 2
Unit cell lengths	90.733, 90.733, 90.733
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.580 - 1.350
R-factor	0.1238
Rwork	0.122
R-free	0.14720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.578
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.051
Rmeas	0.052
Rpim	0.010	0.836
Number of reflections	28671	1372
<I/σ(I)>	6.4
Completeness [%]	99.9	97.9
Redundancy	32.6	6.7
CC(1/2)		0.244

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	1.0 M sodium citrate pH 7.0