Experiment: 3EG3

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	3	288	2M ammonium sulphate, 5% PEG300, 10% glycerol, and 0.1 M of buffer solution, vapor diffusion, hanging drop, temperature 288K

Crystal Properties
Matthews coefficient	Solvent content
1.76	30.24

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 44.819	α = 90
b = 53.096	β = 90
c = 41.296	γ = 90

Symmetry
Space Group	C 2 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	CCD	BRUKER SMART 6000	Montel Optics	2006-01-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR	1.54

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	1.35	41.31	92.3	0.0328	0.0328		6.79	11162	10303			12.829

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	1.35	1.45	82.2		0.1326	0.1326	7.3	3	1734

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 1ABQ	1.4	13.77	9380	442	93.68	0.21	0.208	0.24	RANDOM	15.844

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]
-0.02			0.07		-0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.061
r_dihedral_angle_3_deg	11.185
r_dihedral_angle_4_deg	11.097
r_dihedral_angle_1_deg	7.659
r_scangle_it	3.78
r_scbond_it	3.335
r_mcangle_it	2.174
r_angle_refined_deg	2.097
r_mcbond_it	1.432
r_nbtor_refined	0.317

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.061
r_dihedral_angle_3_deg	11.185
r_dihedral_angle_4_deg	11.097
r_dihedral_angle_1_deg	7.659
r_scangle_it	3.78
r_scbond_it	3.335
r_mcangle_it	2.174
r_angle_refined_deg	2.097
r_mcbond_it	1.432
r_nbtor_refined	0.317
r_symmetry_vdw_refined	0.273
r_xyhbond_nbd_refined	0.241
r_nbd_refined	0.236
r_symmetry_hbond_refined	0.228
r_chiral_restr	0.12
r_bond_refined_d	0.014
r_gen_planes_refined	0.012

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	491
Nucleic Acid Atoms
Solvent Atoms	36
Heterogen Atoms	6

Software

Software
Software Name	Purpose
SAINT	data scaling
SCALA	data scaling
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
PROTEUM PLUS	data collection
SAINT	data reduction

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.