Experiment: 1E94

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1DOO

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.3		20 MG/ML SOLUTION OF HSLU SUPPLEMENTED WITH 1 MM AMP-PNP IN BUFFER (20 MM TRIS/HCL, PH 7.5, 1 MM EDTA, 1 MM NAN3) MIXED IN 2:1 VOLUME RATIO WITH 16 MG/ML HSLV IN 300 MM NACL, 20 MM TRIS/HCL, PH 7.5, 1 MM EDTA, 1 MM NAN3. 0.002 ML RESERVOIR PLUS 0.002 ML PROTEIN SOLUTION EQUILIBRATED AGAINST 0.5 ML RESERVOIR SOLUTION. RESERVOIR CONTAINED 100 MM MES, PH 6.3 AND 2.0 M SODIUM ACETATE 0.4 MG/ML RESORUFIN-LABELLED CASEIN

Crystal Properties
Matthews coefficient	Solvent content
3.34	63.15

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 172.022	α = 90
b = 172.022	β = 90
c = 276.569	γ = 120

Symmetry
Space Group	P 63 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	MARRESEARCH	MIRROR	2000-06-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6		MPG/DESY, HAMBURG	BW6

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	2.8	25	99.8	0.12	0.12		11.8		59863

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.8	2.87	99.8

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 (Depositor)	R-Free (Depositor)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1DOO	2.8	15	54988		92.3	0.2543	0.2543	0.3044	RANDOM

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]
12.411	-7.504		12.411		-24.821

RMS Deviations
Key	Refinement Restraint Deviation
c_angle_deg	1.649
c_bond_d	0.0142
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11679
Nucleic Acid Atoms
Solvent Atoms	286
Heterogen Atoms	62

Software

Software
Software Name	Purpose
CNS	refinement
DENZO	data reduction
SCALEPACK	data scaling

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 R01GM157729.