9BZV

UIC-1 bound to isopropylbenzene

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-31
Detector	RIGAKU HyPix-3000
Wavelength(s)	1.54184
Spacegroup name	P 1 21 1
Unit cell lengths	13.686, 13.340, 28.944
Unit cell angles	90.00, 92.31, 90.00

Refinement procedure

Resolution	13.680 - 0.800
Rwork	0.097
R-free	0.10730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.017
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	13.680	0.829
High resolution limit [Å]	0.800	0.800
Number of reflections	11200	1039
<I/σ(I)>	27.93
Completeness [%]	99.2
Redundancy	8.3
CC(1/2)	1.000	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SLOW COOLING		298	acetonitrile and water