6DR1

YopH PTP1B Chimera 2 PTPase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-13
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.127
Spacegroup name	P 21 21 21
Unit cell lengths	51.145, 53.181, 95.712
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.204 - 2.500
R-factor	0.2192
Rwork	0.217
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 4YAA
RMSD bond length	0.002
RMSD bond angle	0.514
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.404	0.123	2.179
Rmeas	0.427	0.130	2.320
Rpim	0.137	0.043	0.781
Number of reflections	9605	1054	922
<I/σ(I)>	3		1.1
Completeness [%]	99.7	99.3	97.4
Redundancy	9.6	9.3	8.5
CC(1/2)		0.996	0.507

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	298	Hepes, PEG 3350