Experiment: 3ASG

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	286	MgCl, PEG 3350, Tris, NaCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 286K

Crystal Properties
Matthews coefficient	Solvent content
2.16	43.03

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 44.57	α = 90
b = 76.471	β = 90
c = 104.587	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	100	CCD	ADSC QUANTUM 315r		2010-05-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.979	ESRF	ID29

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	2.33	50	98.6	0.123	8	5.2	15811	15590

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	2.35	2.39	98.7		0.483		4.3	745

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	PDB ENTRY 3AS5	2.33	31.72	15811	15530	772	97.89	0.2067	0.204	0.2594	RANDOM	41.4197

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]
-1.69			-0.33		2.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.526
r_dihedral_angle_3_deg	16.893
r_dihedral_angle_4_deg	13.416
r_dihedral_angle_1_deg	6.021
r_scangle_it	3.734
r_scbond_it	2.239
r_mcangle_it	1.736
r_angle_refined_deg	1.516
r_angle_other_deg	1.129
r_mcbond_it	0.938

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.526
r_dihedral_angle_3_deg	16.893
r_dihedral_angle_4_deg	13.416
r_dihedral_angle_1_deg	6.021
r_scangle_it	3.734
r_scbond_it	2.239
r_mcangle_it	1.736
r_angle_refined_deg	1.516
r_angle_other_deg	1.129
r_mcbond_it	0.938
r_mcbond_other	0.142
r_chiral_restr	0.085
r_bond_refined_d	0.017
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2755
Nucleic Acid Atoms
Solvent Atoms	102
Heterogen Atoms

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
DNA	data collection
Coot	model building

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.