8JBW

Crystal structure of ZtHPPD-(+)-Usnic acid complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-09-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 42 21 2
Unit cell lengths	110.348, 110.348, 80.849
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.350 - 2.650
R-factor	0.2552
Rwork	0.253
R-free	0.30250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.096
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.700
High resolution limit [Å]	2.650	2.650
Rmerge	0.117	1.059
Number of reflections	14995	735
<I/σ(I)>	26.4	2.5
Completeness [%]	99.9
Redundancy	25
CC(1/2)	1.000	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.15M (NH4)2SO4, 0.1M MES pH6.0, 20% PEG 4000