7ULK

Human TRAP1 NM in complex with 42C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	69.624, 89.399, 95.599
Unit cell angles	90.00, 111.56, 90.00

Refinement procedure

Resolution	45.213 - 2.340
R-factor	0.2246
Rwork	0.223
R-free	0.26780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y3o
RMSD bond length	0.002
RMSD bond angle	0.522
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.18)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.213	45.213	2.420
High resolution limit [Å]	2.340	9.060	2.340
Rmerge	0.096	0.044	1.499
Rmeas	0.128	0.052	1.340
Rpim	0.066	0.029	1.026
Number of reflections	43292	802	3307
<I/σ(I)>	7
Completeness [%]	85.5	95.2	73.36
Redundancy	3.7	3.6	3.7
CC(1/2)	0.988	0.958	0.390

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	0.1 M Sodium cacodylate pH 6.5, 0.2 M CaCl2, and 18% PEG8000