7DVK

PyrI4 in complex with intermolecular Diels-Alder product

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-29
Detector	MAR CCD 165 mm
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	102.959, 102.959, 168.798
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.022 - 2.600
R-factor	0.2114
Rwork	0.208
R-free	0.27160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5btu
RMSD bond length	0.008
RMSD bond angle	1.622
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.090	46.040	2.720
High resolution limit [Å]	2.600	9.010	2.600
Rmerge	0.085	0.033	0.356
Rmeas	0.090	0.035	0.375
Rpim	0.028	0.011	0.115
Total number of observations		7200	34865
Number of reflections	28638	805	3401
<I/σ(I)>	20.6	42.3	6.1
Completeness [%]	99.8	99.1	98.7
Redundancy	10.1	8.9	10.3
CC(1/2)	0.999	0.999	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	6% Polypropylene glycol P400, 2% glycerol