7X5S

Crystal structure of AtHPPD-Y14157 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-06-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	77.194, 84.211, 62.616
Unit cell angles	90.00, 100.78, 90.00

Refinement procedure

Resolution	28.728 - 1.706
R-factor	0.1995
Rwork	0.198
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cqs
RMSD bond length	0.006
RMSD bond angle	0.846
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.065	0.412
Number of reflections	38655	1946
<I/σ(I)>	16.9	2.4
Completeness [%]	90.5
Redundancy	3.7
CC(1/2)	0.991	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1M Tris/Bicine pH 8.5, 15% (v/v) MPD, 15% (w/v) PEG 1000, 15% (w/v) PEG 3350, 0.03M NaBr, 0.03M NaF, 0.03M NaI