6KRW

Crystal Structure of AtPTP1 at 1.4 angstrom

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978
Spacegroup name	C 1 2 1
Unit cell lengths	117.682, 42.213, 72.959
Unit cell angles	90.00, 109.49, 90.00

Refinement procedure

Resolution	37.500 - 1.400
R-factor	0.13474
Rwork	0.133
R-free	0.16611
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hnp
RMSD bond length	0.011
RMSD bond angle	1.491
Data reduction software	HKL-2000 (v716)
Data scaling software	HKL-2000 (v716)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.037	0.630
Rmeas	0.040
Rpim	0.015
Number of reflections	65204	6439
<I/σ(I)>	45.3	2.8
Completeness [%]	97.4	96.6
Redundancy	6.7	6.6
CC(1/2)	0.998	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.1 M sodium citrate (pH 6.0), 25 ~ 30% polyethylene glycol (PEG) 3350, 0.2 M potassium iodide.