29MM

Crystal structure of SHP2 in complex with I-0436650

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-10
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	45.517, 213.686, 55.896
Unit cell angles	90.00, 96.50, 90.00

Refinement procedure

Resolution	44.243 - 2.197
Rwork	0.230
R-free	0.28770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.319
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.243	44.243	2.234
High resolution limit [Å]	2.196	5.957	2.196
Rmerge	0.100	0.042	0.629
Rmeas	0.117	0.049	0.748
Rpim	0.059	0.023	0.397
Total number of observations	196888	10256	8895
Number of reflections	51600	2677	2644
<I/σ(I)>	9.83	23.1	2.17
Completeness [%]	95.9	98.1	98
Redundancy	3.82	3.83	3.36
CC(1/2)	0.995	0.998	0.710
Anomalous redundancy	2.0	2.0	1.8
CC(ano)	-0.149	-0.389	-0.023
|DANO|/σ(DANO)	0.7	0.6	0.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.2 M ammonium-acetate 18% (w/v) PEG 3350 0.1 M Tris-HCl pH 8.5