3ZMP

Src-derived peptide inhibitor complex of PTP1B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-05-28
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	70.820, 88.070, 91.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.616 - 2.619
R-factor	0.2228
Rwork	0.220
R-free	0.27070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a5k
RMSD bond length	0.010
RMSD bond angle	1.337
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.760
High resolution limit [Å]	2.380	2.620
Rmerge	0.190	0.380
Number of reflections	17923
<I/σ(I)>	10.74	4.9
Completeness [%]	99.0	100
Redundancy	12	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				0.2M MGCL2, 27.14W/V% PEG3350, 0.1M HEPES, PH=7.5