Experiment: 2IG3

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	277	2.0M Ammonium sulfate, 0.1M Sodium acetate, pH 5, VAPOR DIFFUSION, HANGING DROP, temperature 277K, pH 5.0

Crystal Properties
Matthews coefficient	Solvent content
2.88	57.24

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 95.588	α = 90
b = 95.588	β = 90
c = 65.424	γ = 120

Symmetry
Space Group	P 32 2 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	ADSC QUANTUM 210	cylindrical grazing incidence mirror	2006-03-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.95370	ESRF	ID29

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.15	65.94	100	0.067	0.067	30.4	14.4		19090	1	1	37.6

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.15	2.27	100		0.313	0.313	8.9	14.8	2754

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	PDB ENTRY 1UX8	2.15	31.3	17121	1934	100	0.21154	0.20593	0.262	RANDOM	35.224

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_dihedral_angle_2_deg	37.28
r_dihedral_angle_3_deg	16.396
r_dihedral_angle_4_deg	14.204
r_dihedral_angle_1_deg	4.85
r_scangle_it	2.748
r_scbond_it	1.768
r_mcangle_it	1.265
r_angle_refined_deg	1.13
r_mcbond_it	0.737
r_nbtor_refined	0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.28
r_dihedral_angle_3_deg	16.396
r_dihedral_angle_4_deg	14.204
r_dihedral_angle_1_deg	4.85
r_scangle_it	2.748
r_scbond_it	1.768
r_mcangle_it	1.265
r_angle_refined_deg	1.13
r_mcbond_it	0.737
r_nbtor_refined	0.3
r_symmetry_vdw_refined	0.277
r_nbd_refined	0.196
r_symmetry_hbond_refined	0.152
r_xyhbond_nbd_refined	0.129
r_chiral_restr	0.086
r_metal_ion_refined	0.012
r_bond_refined_d	0.01
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2094
Nucleic Acid Atoms
Solvent Atoms	92
Heterogen Atoms	122

Software

Software
Software Name	Purpose
REFMAC	refinement
ProDC	data collection
MOSFLM	data reduction
CCP4	data scaling
MOLREP	phasing

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.