7BQL

The crystal structure of PdxI complex with the Alder-ene adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97919
Spacegroup name	P 41 21 2
Unit cell lengths	86.075, 86.075, 291.053
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.219 - 2.396
R-factor	0.2006
Rwork	0.199
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bqj
RMSD bond length	0.005
RMSD bond angle	0.696
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.12_2829)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.482
High resolution limit [Å]	2.396	2.396
Rmerge	0.119	0.602
Rmeas	0.135	0.680
Rpim	0.063	0.332
Number of reflections	43666	6794
<I/σ(I)>	9.58	2.64
Completeness [%]	98.8	97.3
Redundancy	4.419	4.582
CC(1/2)	0.992	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	10% PEG 20000, 20% PEG MME 550, 0.1M MOPS/HEPES-Na pH 7.5, 0.02M of each alcohol (0.2M 1,6-hexanediol, 0.2M 1-butanol, 0.2M (RS)-1,2-propanediol, 0.2M 2-propanol, 0.2M 1,4-butanediol, 0.2M 1,3-propanediol)