Experiment: 2AHX

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	Ammonium sulfate, PEG 3350, Bis-Tris, Yttrium Chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.65	66.3

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 76.96	α = 90
b = 203.09	β = 90
c = 261.32	γ = 90

Symmetry
Space Group	C 2 2 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	CCD	ADSC QUANTUM 4		2005-04-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X4A	0.97932	NSLS	X4A

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	2.396	30	99.9	0.096		11.3	80870	80517	2	2

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	2.396	2.49	99.6	99.6	0.00997	1.94	8.6	7940

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.396	29.88	80517	77606	3901	96.44	0.237	0.237	0.235	0.265	RANDOM	28.513

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]
0.14			-2.77		2.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.044
r_dihedral_angle_1_deg	7.438
r_scangle_it	6.667
r_scbond_it	4.36
r_mcangle_it	2.554
r_angle_refined_deg	1.736
r_mcbond_it	1.451
r_metal_ion_refined	0.667
r_nbd_refined	0.254
r_symmetry_vdw_refined	0.243

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.044
r_dihedral_angle_1_deg	7.438
r_scangle_it	6.667
r_scbond_it	4.36
r_mcangle_it	2.554
r_angle_refined_deg	1.736
r_mcbond_it	1.451
r_metal_ion_refined	0.667
r_nbd_refined	0.254
r_symmetry_vdw_refined	0.243
r_symmetry_hbond_refined	0.167
r_xyhbond_nbd_refined	0.135
r_chiral_restr	0.107
r_bond_refined_d	0.008
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	9562
Nucleic Acid Atoms
Solvent Atoms	138
Heterogen Atoms	240

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
AMoRE	phasing
REFMAC	refinement

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.