Experiment: 1Z0E

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	295	PEG 8000, calcium acetate, sodium cacodylate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.16	43.1

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 48.68	α = 90
b = 86.11	β = 94.7
c = 135.61	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	IMAGE PLATE	MARRESEARCH	mirrors	2004-07-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH2R	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.05	50	96.5			68204	68204		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.05	2.102	76.8

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	2.05	15	2	66679	1009	100	0.21462	0.21339	0.29939	RANDOM	38.158

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]
1.42		0.02	-1.52		0.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.9
r_dihedral_angle_4_deg	24.202
r_dihedral_angle_3_deg	21.475
r_dihedral_angle_1_deg	8.056
r_scangle_it	5.296
r_scbond_it	3.528
r_angle_refined_deg	2.493
r_mcangle_it	2.167
r_mcbond_it	1.433
r_symmetry_vdw_refined	0.352

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.9
r_dihedral_angle_4_deg	24.202
r_dihedral_angle_3_deg	21.475
r_dihedral_angle_1_deg	8.056
r_scangle_it	5.296
r_scbond_it	3.528
r_angle_refined_deg	2.493
r_mcangle_it	2.167
r_mcbond_it	1.433
r_symmetry_vdw_refined	0.352
r_nbtor_refined	0.309
r_nbd_refined	0.28
r_xyhbond_nbd_refined	0.226
r_symmetry_hbond_refined	0.218
r_chiral_restr	0.19
r_bond_refined_d	0.033
r_gen_planes_refined	0.01

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8733
Nucleic Acid Atoms
Solvent Atoms	552
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
MAR345	data collection
SCALEPACK	data scaling
AMoRE	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.