Experiment: 3ETA

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	295	0.1 M MOPS pH 7.0, 1.1 M sodium citrate, 1% Jeffamine M89, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
3.79	67.55

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 89.105	α = 90
b = 94.751	β = 90
c = 129.858	γ = 90

Symmetry
Space Group	P 21 21 21

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		2005-07-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-ID	1.0	APS	17-ID

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	2.6	76.7	99.5	0.1	14.4	6.9	31888	31888		1

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	2.6	2.66	98.05		0.46	2.44	5.8	2307

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	1IRK	2.6	76.7	2	31888	31888	2470	99.56	0.20337	0.20115	0.23202	RANDOM	31.234

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]
-1.61			2.09		-0.48

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.453
r_dihedral_angle_4_deg	14.957
r_dihedral_angle_3_deg	13.45
r_dihedral_angle_1_deg	5.199
r_scangle_it	1.141
r_angle_refined_deg	0.999
r_scbond_it	0.703
r_mcangle_it	0.556
r_mcbond_it	0.328
r_nbtor_refined	0.299

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.453
r_dihedral_angle_4_deg	14.957
r_dihedral_angle_3_deg	13.45
r_dihedral_angle_1_deg	5.199
r_scangle_it	1.141
r_angle_refined_deg	0.999
r_scbond_it	0.703
r_mcangle_it	0.556
r_mcbond_it	0.328
r_nbtor_refined	0.299
r_nbd_refined	0.182
r_symmetry_hbond_refined	0.157
r_symmetry_vdw_refined	0.11
r_xyhbond_nbd_refined	0.103
r_chiral_restr	0.068
r_bond_refined_d	0.007
r_gen_planes_refined	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4571
Nucleic Acid Atoms
Solvent Atoms	210
Heterogen Atoms	80

Software

Software
Software Name	Purpose
REFMAC	refinement
CNS	refinement
ADSC	data collection
HKL-2000	data reduction
HKL-2000	data scaling
CNS	phasing

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.