6U7N

Crystal structure of neurotrimin (NTM)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-05-31
Detector	ADSC QUANTUM 315
Wavelength(s)	0.999990
Spacegroup name	I 41
Unit cell lengths	106.049, 106.049, 227.819
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.430 - 3.321
R-factor	0.2298
Rwork	0.229
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uv6
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.431	100.000	3.380
High resolution limit [Å]	3.320	9.010	3.320
Rmerge	0.062	0.030	1.328
Rmeas	0.070	0.034	1.545
Rpim	0.032	0.015	0.776
Number of reflections	18288	936	817
<I/σ(I)>	13
Completeness [%]	99.4	98.6	93.4
Redundancy	4.6	4.6	3.6
CC(1/2)		0.977	0.467

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293.15	Protein: 5.4 mg/ml NTM in 10 mM HEPES, pH 8.0, 150 mM sodium chloride Reservoir Solution: 2.5 M NaCl, 100 mM sodium acetate pH 4.5, 200 mM lithium sulfate Crystallization Drop: 2 micro-Liters NTM + 2 micro-Liters Reservoir Solution Single crystals grew to a size of ~250 x 150 micro-meters within 7-10 days. Crystals harvested from the crystallization drops were cryo-protected in reservoir solution containing 20% (v/v) ethylene glycol and then flash cooled by plunging into liquid nitrogen