7X5U

Crystal structure of AtHPPD-diketonitrile 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	2021-07-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9875
Spacegroup name	C 1 2 1
Unit cell lengths	76.660, 83.852, 62.052
Unit cell angles	90.00, 100.17, 90.00

Refinement procedure

Resolution	28.434 - 1.600
R-factor	0.1877
Rwork	0.187
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cqs
RMSD bond length	0.006
RMSD bond angle	0.919
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	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.045	0.312
Number of reflections	43138	1931
<I/σ(I)>	18.7
Completeness [%]	84.1
Redundancy	2.4
CC(1/2)	0.996	0.880

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