9LOK

The co-crystal structure of PTP1B complex with allosteric inhibitor Fumosorinone

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 43
Unit cell lengths	87.962, 87.962, 165.075
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.338 - 2.500
R-factor	0.1819
Rwork	0.180
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.958
Data scaling software	HKL-2000
Refinement software	PHENIX ((1.14_3247: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.177	0.074	0.775
Rmeas	0.192	0.081	0.838
Rpim	0.073	0.031	0.319
Total number of observations	296127
Number of reflections	43300	2213	2147
<I/σ(I)>	2.5
Completeness [%]	100.0	99.8	100
Redundancy	6.8	6.6	6.9
CC(1/2)	0.979	0.996	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.1M Calcium acetate hydrate, 0.1M MES PH 6.0, 15% v/v PEG400