Experiment: 3FXY

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	15% PEG 3350, 120 mM ammonium sulfate, 60 mM sodium acetate pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.03	39.38

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 69.941	α = 90
b = 92.36	β = 95.92
c = 111.669	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	93	CCD	ADSC QUANTUM 210		2004-06-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.1	1.0	ALS	5.0.1

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	50	97.8	0.127	9.77	3.8	93507	91479	2	2

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2	30	90602	88718	4695	97.92	0.19868	0.19868	0.1971	0.22838	RANDOM	10.39

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]
0.09		0.36	-0.65		0.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.612
r_dihedral_angle_4_deg	17.41
r_dihedral_angle_3_deg	11.996
r_dihedral_angle_1_deg	5.193
r_scangle_it	1.438
r_angle_refined_deg	1.06
r_scbond_it	0.939
r_mcangle_it	0.61
r_mcbond_it	0.378
r_nbtor_refined	0.302

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.612
r_dihedral_angle_4_deg	17.41
r_dihedral_angle_3_deg	11.996
r_dihedral_angle_1_deg	5.193
r_scangle_it	1.438
r_angle_refined_deg	1.06
r_scbond_it	0.939
r_mcangle_it	0.61
r_mcbond_it	0.378
r_nbtor_refined	0.302
r_nbd_refined	0.179
r_symmetry_vdw_refined	0.155
r_xyhbond_nbd_refined	0.1
r_symmetry_hbond_refined	0.099
r_chiral_restr	0.075
r_bond_refined_d	0.008
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11947
Nucleic Acid Atoms
Solvent Atoms	497
Heterogen Atoms

Software

Software
Software Name	Purpose
AMoRE	phasing
REFMAC	refinement
DENZO	data reduction
SCALEPACK	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.