Experiment: 3TFH

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.8	298	25 mM HEPES, 325 mM NaCl, 20% PEG. PEG increased to 30% for cryo, pH 6.8, Microbatch under oil, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.28	46.11

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 53.656	α = 90
b = 121.727	β = 101.01
c = 59.648	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	CCD	MARMOSAIC 300 mm CCD	vertical focusing mirrors	2008-10-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.9	APS	22-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.1	50	100	0.07	19.2	8.6		43819			34.2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.18	100		0.201	13		4385

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 entries 1WOO, 1V5V	2.1	43.51	43813	42744	1066	100	0.1677	0.16607	0.23092	RANDOM	34.23

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]
1.52		1.43	-1.24		0.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.328
r_dihedral_angle_4_deg	19.438
r_dihedral_angle_3_deg	16.94
r_dihedral_angle_1_deg	7.319
r_scangle_it	3.663
r_scbond_it	2.413
r_mcangle_it	1.72
r_angle_refined_deg	1.716
r_mcbond_it	1.004
r_angle_other_deg	0.999

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.328
r_dihedral_angle_4_deg	19.438
r_dihedral_angle_3_deg	16.94
r_dihedral_angle_1_deg	7.319
r_scangle_it	3.663
r_scbond_it	2.413
r_mcangle_it	1.72
r_angle_refined_deg	1.716
r_mcbond_it	1.004
r_angle_other_deg	0.999
r_mcbond_other	0.266
r_chiral_restr	0.111
r_bond_refined_d	0.021
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5898
Nucleic Acid Atoms
Solvent Atoms	559
Heterogen Atoms	14

Software

Software
Software Name	Purpose
SERGUI	data collection
PHASER	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling

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.