1YKV

Crystal structure of the Diels-Alder ribozyme complexed with the product of the reaction between N-pentylmaleimide and covalently attached 9-hydroxymethylanthracene

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	PEG400, sodium HEPES, magnesium chloride, ethylacetate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.99	63

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 78.288	α = 90
b = 44.039	β = 106.87
c = 79.998	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 4	Si (111) double-crystal monochromator, Bent cylindrical Si-mirror (Rh coating)	2002-10-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-BM-D	1.1	APS	14-BM-D

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	3.3	20	97.7	0.092	14	4.9	8607	8392

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.3	3.42	88.9		0.162	8	4.4

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	The Diels-Alder ribozyme structure from the Diels-Alder ribozyme-product complex, pdb entry 1YLS	3.3	20	7910	7522	388	97.7	0.22971	0.22971	0.22802	0.26206	RANDOM	21.884

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
3.52		-0.82	-3.78		-0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_angle_other_deg	2.597
r_angle_refined_deg	1.48
r_scbond_it	0.639
r_scangle_it	0.599
r_xyhbond_nbd_other	0.369
r_nbd_other	0.31
r_symmetry_vdw_other	0.223
r_symmetry_vdw_refined	0.206
r_nbd_refined	0.168
r_xyhbond_nbd_refined	0.141

RMS Deviations
Key	Refinement Restraint Deviation
r_angle_other_deg	2.597
r_angle_refined_deg	1.48
r_scbond_it	0.639
r_scangle_it	0.599
r_xyhbond_nbd_other	0.369
r_nbd_other	0.31
r_symmetry_vdw_other	0.223
r_symmetry_vdw_refined	0.206
r_nbd_refined	0.168
r_xyhbond_nbd_refined	0.141
r_symmetry_hbond_refined	0.13
r_nbtor_other	0.115
r_chiral_restr	0.094
r_bond_refined_d	0.016
r_gen_planes_refined	0.009
r_gen_planes_other	0.009
r_bond_other_d	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms
Nucleic Acid Atoms	2092
Solvent Atoms
Heterogen Atoms	63

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
SCALEPACK	data scaling
AMoRE	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.