2OI4

Crystal structure of human PIM1 in complex with fluorinated ruthenium pyridocarbazole

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	100mM BIS-TRIS PROPANE, 0.2M MgCl2, 20% PEG 3350, 10% ETHILENE GLYCOL, 0.3% DMSO, SITTING DROP, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.14	60.87

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 98.104	α = 90
b = 98.104	β = 90
c = 80.672	γ = 120

Symmetry
Space Group	P 65

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	128	IMAGE PLATE	RIGAKU RAXIS IV		2006-02-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

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	2.2	26.72	93.1	0.104	6.2	2.73	20939	20939	1.7	1.7

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)
	2.2	2.28	96.4		0.45	1.7	2.59

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	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	FOURIER SYNTHESIS	THROUGHOUT	2.2	18.54	1	1	19812	19812	1087	93.06	0.19199	0.19199	0.18906	0.24433	RANDOM	30.624

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]
-0.01			-0.01		0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.523
r_dihedral_angle_4_deg	17.69
r_dihedral_angle_3_deg	16.434
r_dihedral_angle_1_deg	7.924
r_scangle_it	4.619
r_scbond_it	3.204
r_mcangle_it	2.164
r_angle_refined_deg	1.893
r_mcbond_it	1.43
r_nbtor_refined	0.312

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.523
r_dihedral_angle_4_deg	17.69
r_dihedral_angle_3_deg	16.434
r_dihedral_angle_1_deg	7.924
r_scangle_it	4.619
r_scbond_it	3.204
r_mcangle_it	2.164
r_angle_refined_deg	1.893
r_mcbond_it	1.43
r_nbtor_refined	0.312
r_symmetry_vdw_refined	0.295
r_nbd_refined	0.221
r_xyhbond_nbd_refined	0.191
r_symmetry_hbond_refined	0.156
r_chiral_restr	0.132
r_bond_refined_d	0.019
r_gen_planes_refined	0.012

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2253
Nucleic Acid Atoms
Solvent Atoms	165
Heterogen Atoms	59

Software

Software
Software Name	Purpose
REFMAC	refinement
CrystalClear	data collection
CrystalClear	data reduction
CrystalClear	data scaling
CNS	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.