Experiment: 3ASH

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	286	Ammonium sulfate, Glycerol, Tris, NaCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 286K

Crystal Properties
Matthews coefficient	Solvent content
3.54	65.28

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 74.143	α = 90
b = 77.477	β = 90
c = 101.811	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	2.4	40	94.8	0.083	12.1	8.1	23213	22006

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	2.4	2.44	100		0.468		8.6	1138

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	2.41	28.67	23213	21883	1122	94.2	0.1851	0.1835	0.2153	RANDOM	41.575

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]
0.78			-1.69		0.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.857
r_dihedral_angle_3_deg	17.334
r_dihedral_angle_4_deg	17.134
r_dihedral_angle_1_deg	5.839
r_scangle_it	4.924
r_scbond_it	3.169
r_mcangle_it	1.836
r_angle_refined_deg	1.832
r_angle_other_deg	1.024
r_mcbond_it	0.966

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.857
r_dihedral_angle_3_deg	17.334
r_dihedral_angle_4_deg	17.134
r_dihedral_angle_1_deg	5.839
r_scangle_it	4.924
r_scbond_it	3.169
r_mcangle_it	1.836
r_angle_refined_deg	1.832
r_angle_other_deg	1.024
r_mcbond_it	0.966
r_mcbond_other	0.265
r_chiral_restr	0.112
r_bond_refined_d	0.025
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2712
Nucleic Acid Atoms
Solvent Atoms	141
Heterogen Atoms	35

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.