Experiment: 2AN1

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.2	298	1.5M Ammonium Sulfate, 0.1 M Sodium Acetate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.72	54

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 98.535	α = 90
b = 99.323	β = 90
c = 144.842	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	SBC-2	mirrors	2002-02-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9798	APS	19-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	50	97.2	0.09	26	8.1	97358	94632	2	2	36

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	2.07	81		0.523	1.87	4.9	9612

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	2	50	92365	89824	4738	97.25	0.20163	0.19999	0.23262	RANDOM	36.088

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]
-0.63			-0.96		1.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.388
r_dihedral_angle_4_deg	16.9
r_dihedral_angle_3_deg	15.008
r_dihedral_angle_1_deg	5.751
r_scangle_it	2.978
r_scbond_it	1.846
r_mcangle_it	1.411
r_angle_refined_deg	1.226
r_mcbond_it	0.803
r_nbtor_refined	0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.388
r_dihedral_angle_4_deg	16.9
r_dihedral_angle_3_deg	15.008
r_dihedral_angle_1_deg	5.751
r_scangle_it	2.978
r_scbond_it	1.846
r_mcangle_it	1.411
r_angle_refined_deg	1.226
r_mcbond_it	0.803
r_nbtor_refined	0.3
r_nbd_refined	0.199
r_symmetry_vdw_refined	0.198
r_xyhbond_nbd_refined	0.166
r_symmetry_hbond_refined	0.158
r_chiral_restr	0.084
r_bond_refined_d	0.01
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8566
Nucleic Acid Atoms
Solvent Atoms	542
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
SBC-Collect	data collection
HKL-2000	data scaling
CNS	phasing

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.