Experiment: 3CAF

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	20%(w/v) PEG3350, 0.1M (NH3)2SO4, 100mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.73	54.9

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 42.5	α = 90
b = 79.9	β = 90
c = 37.29	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	298	CCD	RIGAKU SATURN 944		2006-10-27		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.5418

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	1.96	16.76	98.1	0.048	14.4	3.39		9401

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	1.96	2.03	84.9		0.386	1.9	2.22	785

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	1.96	16.76	8479	416	88.66	0.191	0.187	0.275	RANDOM	18.551

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	87.486
r_dihedral_angle_2_deg	26.958
r_mcbond_it	24.764
r_mcangle_it	23.374
r_dihedral_angle_3_deg	11.785
r_dihedral_angle_4_deg	8.509
r_dihedral_angle_1_deg	2.654
r_angle_refined_deg	2.082
r_nbtor_refined	0.331
r_nbd_refined	0.269

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	87.486
r_dihedral_angle_2_deg	26.958
r_mcbond_it	24.764
r_mcangle_it	23.374
r_dihedral_angle_3_deg	11.785
r_dihedral_angle_4_deg	8.509
r_dihedral_angle_1_deg	2.654
r_angle_refined_deg	2.082
r_nbtor_refined	0.331
r_nbd_refined	0.269
r_symmetry_hbond_refined	0.206
r_xyhbond_nbd_refined	0.182
r_chiral_restr	0.181
r_symmetry_vdw_refined	0.174
r_bond_refined_d	0.032
r_gen_planes_refined	0.011
r_scbond_it

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	814
Nucleic Acid Atoms
Solvent Atoms	54
Heterogen Atoms

Software

Software
Software Name	Purpose
d*TREK	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
CrystalClear	data collection
CrystalClear	data reduction
CrystalClear	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.