3LNX

Second PDZ domain from human PTP1E

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-01-01
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0809
Spacegroup name	P 21 21 21
Unit cell lengths	63.023, 95.148, 101.989
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.643 - 1.642
R-factor	0.197
Rwork	0.196
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.181
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.680
High resolution limit [Å]	1.642	1.650
Rmerge	0.114	0.856
Number of reflections	74902
<I/σ(I)>	12.8
Completeness [%]	98.6	73.6
Redundancy	16.2	10.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	28% PEG 3350, 0.2 M KI, 0.2 M NaSCN, 0.1 M NaAc, pH 4.5, hanging drop, temperature 298K, VAPOR DIFFUSION, HANGING DROP
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	28% PEG 3350, 0.2 M KI, 0.2 M NaSCN, 0.1 M NaAc, pH 4.5, hanging drop, temperature 298K, VAPOR DIFFUSION, HANGING DROP