9D92

Structure of Z4 c3i

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 1 21 1
Unit cell lengths	86.663, 72.150, 119.518
Unit cell angles	90.00, 109.78, 90.00

Refinement procedure

Resolution	34.750 - 3.060
R-factor	0.2279
Rwork	0.224
R-free	0.28150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.330
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_5246)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.750	3.140
High resolution limit [Å]	3.060	3.060
Rmerge	0.276	3.180
Number of reflections	28082	2140
<I/σ(I)>	3.1	0.52
Completeness [%]	98.2	97.79
Redundancy	5	5.3
CC(1/2)	0.993	0.343

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	0.2M Sodium chloride, 0.1M Sodium acetate pH 4.6, and 30% v/v (+/-)-2-Methyl-2,4-pentanediol