8XLW

Crystal structure of AtHPPD+BBC-OH complex

This is a non-PDB format compatible entry.

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	2023-10-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	76.810, 83.880, 62.070
Unit cell angles	90.00, 100.38, 90.00

Refinement procedure

Resolution	30.527 - 1.490
R-factor	0.1852
Rwork	0.184
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.867
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.140	1.530
High resolution limit [Å]	1.490	1.490
Number of reflections	62549	12890
<I/σ(I)>	11.4
Completeness [%]	99.2
Redundancy	3.77
CC(1/2)	0.992	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		292	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