Experiment: 3HAN

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	hanging drop, bicelle method		310	1 M sodium phosphate (pH 3.9), 1 M sodium phosphate (pH 4.5), 180 mM 1,6-hexanediol, 3.5% triethyleneglycol, PFPC used as cryoprotectant, hanging drop, bicelle method, temperature 310K

Crystal Properties
Matthews coefficient	Solvent content
2.76	55.42

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 44.948	�� = 90
b = 102.878	�� = 90
c = 128.422	�� = 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	100	CCD	ADSC QUANTUM 315		2008-06-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-C	0.9793	APS	24-ID-C

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	2.75	50	89.9	0.105	10.238	5.8		7285

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)
	2.75	2.85	52.8		0.382		3.1	421

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	2.75	41.2	7263	588	89.39	0.227	0.222	0.282	RANDOM	40.424

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]
0.04			-0.05		0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.182
r_dihedral_angle_4_deg	27.348
r_dihedral_angle_3_deg	19.533
r_dihedral_angle_1_deg	6.63
r_scangle_it	5.284
r_scbond_it	3.579
r_angle_refined_deg	2.86
r_mcangle_it	2.255
r_mcbond_it	1.413
r_nbtor_refined	0.322

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.182
r_dihedral_angle_4_deg	27.348
r_dihedral_angle_3_deg	19.533
r_dihedral_angle_1_deg	6.63
r_scangle_it	5.284
r_scbond_it	3.579
r_angle_refined_deg	2.86
r_mcangle_it	2.255
r_mcbond_it	1.413
r_nbtor_refined	0.322
r_nbd_refined	0.251
r_chiral_restr	0.246
r_symmetry_vdw_refined	0.223
r_xyhbond_nbd_refined	0.169
r_bond_refined_d	0.037
r_gen_planes_refined	0.011

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1743
Nucleic Acid Atoms
Solvent Atoms	8
Heterogen Atoms	20

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction

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.