Experiment: 3CZ3

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	5	293	20% PEG 4000, 0.2 M ammonium sulfate, 0.1 M sodium acetate, pH 5.0, VAPOR DIFFUSION, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.94	58.2

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 120.9	α = 90
b = 165.67	β = 90
c = 35.59	γ = 90

Symmetry
Space Group	P 21 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	200	CCD	ADSC QUANTUM 315		2006-10-19	M	MAD
2	1	x-ray	200	CCD	ADSC QUANTUM 315		2006-10-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-C	0.97907, 0.97927, 0.96411	APS	24-ID-C
2	SYNCHROTRON	APS BEAMLINE 24-ID-C	0.97918	APS	24-ID-C

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
1,2	3.2	50	87.9	0.09	0.09	10.7	5.9	12056	10597	2	2

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)
	3.2	3.31	69.6		0.574	0.574	2.6	5.4	803

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	3.23	50	12056	7907	755	65	0.231	0.226	0.274	RANDOM	106.986

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]
-0.84			0.65		0.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.467
r_dihedral_angle_3_deg	20.88
r_dihedral_angle_4_deg	19.506
r_dihedral_angle_1_deg	4.758
r_angle_refined_deg	1.467
r_scangle_it	1.051
r_mcangle_it	0.907
r_scbond_it	0.546
r_mcbond_it	0.49
r_nbtor_refined	0.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.467
r_dihedral_angle_3_deg	20.88
r_dihedral_angle_4_deg	19.506
r_dihedral_angle_1_deg	4.758
r_angle_refined_deg	1.467
r_scangle_it	1.051
r_mcangle_it	0.907
r_scbond_it	0.546
r_mcbond_it	0.49
r_nbtor_refined	0.29
r_symmetry_hbond_refined	0.223
r_nbd_refined	0.22
r_symmetry_vdw_refined	0.21
r_xyhbond_nbd_refined	0.182
r_chiral_restr	0.12
r_bond_refined_d	0.007
r_gen_planes_refined	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1926
Nucleic Acid Atoms	3240
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
SHELX	phasing
DM	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
ADSC	data collection
SHELXD	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.