Experiment: 2HCS

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	293	5% PEG 10000, 0.2 M Imidazole Malate, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.06	59.77

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 109.991	α = 90
b = 109.991	β = 90
c = 69.097	γ = 90

Symmetry
Space Group	P 43

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 210		2005-12-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.9340	ESRF	ID14-1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.5	35	99.8	0.069	18.4	5.7		28709			66.68

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.5	2.64	100		0.567	2.9	5.8	24051

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	SAD	THROUGHOUT	2.5	33.88	28709	27231	1453	99.82	0.20779	0.20779	0.20585	0.24316	RANDOM	54.907

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]
-1.49			-1.49		2.98

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.845
r_dihedral_angle_3_deg	21.44
r_dihedral_angle_4_deg	21.008
r_dihedral_angle_1_deg	6.628
r_scangle_it	2.882
r_scbond_it	1.887
r_angle_refined_deg	1.723
r_mcangle_it	1.37
r_mcbond_it	0.793
r_nbtor_refined	0.313

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.845
r_dihedral_angle_3_deg	21.44
r_dihedral_angle_4_deg	21.008
r_dihedral_angle_1_deg	6.628
r_scangle_it	2.882
r_scbond_it	1.887
r_angle_refined_deg	1.723
r_mcangle_it	1.37
r_mcbond_it	0.793
r_nbtor_refined	0.313
r_nbd_refined	0.227
r_symmetry_vdw_refined	0.223
r_symmetry_hbond_refined	0.204
r_metal_ion_refined	0.174
r_xyhbond_nbd_refined	0.172
r_chiral_restr	0.129
r_bond_refined_d	0.022
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3936
Nucleic Acid Atoms
Solvent Atoms	106
Heterogen Atoms	2

Software

Software
Software Name	Purpose
REFMAC	refinement
ADSC	data collection
MOSFLM	data reduction
XPREP	data reduction

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.