Experiment: 3K21

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.2	293	22 % PEG 3350, 0.1 M NaAcet pH 4.2, 10 mM CaCl2, 2 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.8	31.71

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 50.469	α = 90
b = 50.469	β = 90
c = 108.656	γ = 120

Symmetry
Space Group	P 31 2 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	MARMOSAIC 225 mm CCD		2009-09-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CLSI BEAMLINE 08ID-1	.97920	CLSI	08ID-1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.15	20	98.2	0.078	0.086	11.8	9	57907	56865			9.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.15	1.17	77.6		0.547	0.498	1.57	2.1	2193

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.15	16.73	57753	56691	2876	98.16	0.152	0.152	0.15	0.186	RANDOM	16.38

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]
0.04	0.02		0.04		-0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.434
r_dihedral_angle_4_deg	16.855
r_dihedral_angle_3_deg	14.273
r_scangle_it	8.038
r_scbond_it	5.773
r_dihedral_angle_1_deg	4.963
r_mcangle_it	3.791
r_mcbond_it	2.637
r_rigid_bond_restr	2.519
r_angle_refined_deg	2.404

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.434
r_dihedral_angle_4_deg	16.855
r_dihedral_angle_3_deg	14.273
r_scangle_it	8.038
r_scbond_it	5.773
r_dihedral_angle_1_deg	4.963
r_mcangle_it	3.791
r_mcbond_it	2.637
r_rigid_bond_restr	2.519
r_angle_refined_deg	2.404
r_angle_other_deg	1.29
r_mcbond_other	0.967
r_chiral_restr	0.139
r_bond_refined_d	0.028
r_gen_planes_refined	0.011
r_bond_other_d	0.003
r_gen_planes_other	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1442
Nucleic Acid Atoms
Solvent Atoms	233
Heterogen Atoms	27

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
CLS_CMCF-1	data collection
BALBES	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.