Experiment: 1Z0N

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	299	PEG, monomethyl ether 5000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 299K

Crystal Properties
Matthews coefficient	Solvent content
2.3	51.65

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 43.75	α = 71.9
b = 45.25	β = 69.7
c = 50.6	γ = 65.4

Symmetry
Space Group	P 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	MARRESEARCH		2004-11-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-ID-B	0.9791	APS	14-ID-B

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	1.48	24	95.9	0.049		2.4	23738	23738

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)
	1.48	1.51	91.4	91.4	0.332		2.1

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	MIR	THROUGHOUT	1.49	23.27	23738	23738	2583	96.16	0.18534	0.184	0.18388	0.21256	RANDOM	22.137

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]
-0.17	0.31	-1.06	-0.38	-0.3	1.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.454
r_dihedral_angle_4_deg	22.55
r_dihedral_angle_3_deg	13.345
r_dihedral_angle_1_deg	6.83
r_mcangle_it	2.997
r_scangle_it	2.285
r_mcbond_it	2.041
r_angle_refined_deg	1.666
r_scbond_it	1.652
r_nbtor_refined	0.318

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.454
r_dihedral_angle_4_deg	22.55
r_dihedral_angle_3_deg	13.345
r_dihedral_angle_1_deg	6.83
r_mcangle_it	2.997
r_scangle_it	2.285
r_mcbond_it	2.041
r_angle_refined_deg	1.666
r_scbond_it	1.652
r_nbtor_refined	0.318
r_nbd_refined	0.228
r_chiral_restr	0.205
r_symmetry_vdw_refined	0.171
r_symmetry_hbond_refined	0.169
r_xyhbond_nbd_refined	0.151
r_gen_planes_refined	0.042
r_bond_refined_d	0.015

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1992
Nucleic Acid Atoms
Solvent Atoms	307
Heterogen Atoms	231

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
MLPHARE	phasing
CNS	refinement
REFMAC	refinement
PDB_EXTRACT	data extraction
DM	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.