6OWZ

Spy H96L:Im7 L19pI-Phe complex; multiple anomalous datasets contained herein for element identification

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I23
Synchrotron site	Diamond
Beamline	I23
Temperature [K]	75
Detector technology	PIXEL
Collection date	2017-10-24
Detector	DECTRIS PILATUS 2M
Wavelength(s)	2.3843, 2.7552, 4.5085, 4.3200
Spacegroup name	P 41 2 2
Unit cell lengths	43.020, 43.020, 257.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.020 - 2.050
R-factor	0.2174
Rwork	0.215
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wnw
RMSD bond length	0.015
RMSD bond angle	1.203
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.020	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	17581	1283
<I/σ(I)>	26.2
Completeness [%]	100.0
Redundancy	7.9
CC(1/2)	0.999	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	22-34% PEG 3000, 70-270 mM zinc acetate, and 0.1 M imidazole, pH 8.0