Experiment: 3FPY

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	298	25% PEG 4000, 0.1 M sodium acetate pH 5.6, 0.1 M tris pH 8, 0.1 M lithium nitrate, 0.01 M copper(II) sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
3.38	63.58

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 48.62	α = 90
b = 48.62	β = 90
c = 276.311	γ = 120

Symmetry
Space Group	P 61 2 2

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	RIGAKU RAXIS IV++		2008-06-09

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU	1.54

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	2.1	24.31	88.45	0.072		8.3	12564	12564

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.1	2.154	73.6

Refinement

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	PDB ENTRY 1AG0	2.1	24.22	10944	10944	552	93.57	0.17761	0.17761	0.17487	0.2357	RANDOM	28.768

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]
0.08	0.04		0.08		-0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.702
r_dihedral_angle_3_deg	15.668
r_dihedral_angle_4_deg	11.909
r_dihedral_angle_1_deg	7.599
r_scangle_it	6.356
r_scbond_it	3.952
r_mcangle_it	2.365
r_angle_refined_deg	2.131
r_mcbond_it	1.34
r_nbtor_refined	0.309

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.702
r_dihedral_angle_3_deg	15.668
r_dihedral_angle_4_deg	11.909
r_dihedral_angle_1_deg	7.599
r_scangle_it	6.356
r_scbond_it	3.952
r_mcangle_it	2.365
r_angle_refined_deg	2.131
r_mcbond_it	1.34
r_nbtor_refined	0.309
r_symmetry_hbond_refined	0.28
r_nbd_refined	0.232
r_symmetry_vdw_refined	0.213
r_xyhbond_nbd_refined	0.195
r_chiral_restr	0.166
r_metal_ion_refined	0.089
r_bond_refined_d	0.027
r_gen_planes_refined	0.011

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	975
Nucleic Acid Atoms
Solvent Atoms	175
Heterogen Atoms	10

Software

Software
Software Name	Purpose
CrystalClear	data collection
MOLREP	phasing
REFMAC	refinement
iMOSFLM	data reduction
SCALA	data scaling

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.