4AMH

Influence of circular permutation on the folding pathway of a PDZ domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-03
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	C 1 2 1
Unit cell lengths	106.900, 43.600, 51.700
Unit cell angles	90.00, 103.70, 90.00

Refinement procedure

Resolution	41.324 - 2.300
R-factor	0.222
Rwork	0.220
R-free	0.26830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x7z
RMSD bond length	0.008
RMSD bond angle	1.264
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.300	2.350
High resolution limit [Å]	2.300	2.300
Rmerge	0.080	0.650
Number of reflections	10415
<I/σ(I)>	13.1	2.2
Completeness [%]	99.4	98.9
Redundancy	3.71	3.74

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5		SITTING DROP VAPOR DIFFUSION, 0.1 M MES PH 6.0, 2.4 M AMMONIUM SULFATE