Experiment: 3IQQ

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	sitting drop	6.8	295	26% PEG3350, 7.5mM CaCl2, 100mM Cacodylate buffer, pH 6.8, sitting drop, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
1.9	31.28

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 32.951	α = 90
b = 89.772	β = 90
c = 58.86	γ = 90

Symmetry
Space Group	C 2 2 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV++		2006-03-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007	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	2.01	35.69	98.2	0.066	15.6	12.7		6057

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	2.01	2.08	93.1		0.2		12.9	564

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 1MHO	2.01	35.69	6041	278	98.69	0.223	0.221	0.266	RANDOM	34.734

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]
3.66			-2.92		-0.74

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.471
r_dihedral_angle_4_deg	18.653
r_dihedral_angle_3_deg	18.283
r_dihedral_angle_1_deg	11.49
r_scangle_it	2.855
r_scbond_it	1.82
r_angle_refined_deg	1.736
r_mcangle_it	1.021
r_mcbond_it	0.62
r_symmetry_vdw_refined	0.339

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.471
r_dihedral_angle_4_deg	18.653
r_dihedral_angle_3_deg	18.283
r_dihedral_angle_1_deg	11.49
r_scangle_it	2.855
r_scbond_it	1.82
r_angle_refined_deg	1.736
r_mcangle_it	1.021
r_mcbond_it	0.62
r_symmetry_vdw_refined	0.339
r_symmetry_hbond_refined	0.335
r_nbtor_refined	0.316
r_nbd_refined	0.26
r_xyhbond_nbd_refined	0.191
r_chiral_restr	0.158
r_metal_ion_refined	0.093
r_bond_refined_d	0.014
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	794
Nucleic Acid Atoms
Solvent Atoms	34
Heterogen Atoms	2

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction

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.