6NEK

Crystal structure of a consensus PDZ domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2018-03-19
Detector	RDI CMOS_8M
Wavelength(s)	1.0003
Spacegroup name	I 2 2 2
Unit cell lengths	53.620, 60.090, 73.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.470 - 1.630
R-factor	0.198
Rwork	0.197
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w4f
RMSD bond length	0.019
RMSD bond angle	1.921
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.490	1.690
High resolution limit [Å]	1.630	1.630
Rmerge	0.016	0.471
Rmeas	0.023	0.666
Rpim	0.016	0.471
Number of reflections	15141	1488
<I/σ(I)>	27.5	1.5
Completeness [%]	100.0	99.9
Redundancy	2	2
CC(1/2)	0.996	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	291	0.5M LiSO4 2% w/v PEG 8000