Experiment: 3TZ9

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	10% PEG 20000, 15% glycerol, 100mM MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.97	58.56

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 42.02	α = 79.6
b = 63.42	β = 87.89
c = 74.2	γ = 89.98

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	90	CCD	MARRESEARCH	Dynamically bendable mirror	2010-05-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	1.003900	SLS	X10SA

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	3.1	45	91.8	0.062	9.61	1.79	13657	12539		-3	43.513

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.1	3.2	93.7		0.205	0.29	4	1.84	1245

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 3F3V	3.1	41.99	13657	12538	815	100	0.2162	0.2115	0.2832	RANDOM	53.022

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]
-1.31	-0.72	0.77	-3.62	0.96	4.52

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.99
r_dihedral_angle_4_deg	20.716
r_dihedral_angle_3_deg	20.492
r_dihedral_angle_1_deg	6.448
r_scangle_it	1.864
r_angle_refined_deg	1.363
r_scbond_it	1.139
r_mcangle_it	0.98
r_mcbond_it	0.546
r_symmetry_hbond_refined	0.347

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.99
r_dihedral_angle_4_deg	20.716
r_dihedral_angle_3_deg	20.492
r_dihedral_angle_1_deg	6.448
r_scangle_it	1.864
r_angle_refined_deg	1.363
r_scbond_it	1.139
r_mcangle_it	0.98
r_mcbond_it	0.546
r_symmetry_hbond_refined	0.347
r_nbtor_refined	0.319
r_symmetry_vdw_refined	0.262
r_nbd_refined	0.24
r_xyhbond_nbd_refined	0.164
r_chiral_restr	0.086
r_bond_refined_d	0.012
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4194
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	74

Software

Software
Software Name	Purpose
XSCALE	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
SLS-Software	data collection
XDS	data reduction

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.