3ZMQ

Src-derived mutant peptide inhibitor complex of PTP1B

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	2012-09-27
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	61.020, 61.270, 88.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.271 - 3.300
R-factor	0.2504
Rwork	0.248
R-free	0.30440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a5k
RMSD bond length	0.010
RMSD bond angle	1.418
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.410	3.480
High resolution limit [Å]	2.800	3.300
Rmerge	0.220	0.450
Number of reflections	5375
<I/σ(I)>	7.3	4.2
Completeness [%]	100.0	100
Redundancy	6.4	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				0.2M MGCL2, 0.1M TRIS-HCL, PH=8.5 30% (W/V)POLYETHYLENE GLYCOL 4000