Experiment: 2HLN

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.1% sodium cacodilate, 8% PEG MME 5000, 0.06% octylglucoside, 0.08M glutamic acid, 0.02% sodium azide, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.51

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 81.107	α = 90
b = 123.675	β = 90.92
c = 197.454	γ = 90

Symmetry
Space Group	P 1 21 1

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	MAR CCD 165 mm	bent mirror	2005-10-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7A		EMBL/DESY, HAMBURG	BW7A

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	2.2	20	91.8	0.08	17.2	3.3	180862	180862		3

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	2.22	91		0.423	2.6	3.3	5910

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	pdb entry 1ZCF	2.2	19.98	170479	170479	9022	91.08	0.222	0.22198	0.21958	0.26744	RANDOM	43.142

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	23.899
r_scangle_it	9.805
r_scbond_it	7.772
r_dihedral_angle_4_deg	7.756
r_dihedral_angle_3_deg	7.576
r_mcangle_it	4.732
r_mcbond_it	4.137
r_dihedral_angle_1_deg	1.987
r_angle_refined_deg	0.919
r_nbtor_refined	0.312

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	23.899
r_scangle_it	9.805
r_scbond_it	7.772
r_dihedral_angle_4_deg	7.756
r_dihedral_angle_3_deg	7.576
r_mcangle_it	4.732
r_mcbond_it	4.137
r_dihedral_angle_1_deg	1.987
r_angle_refined_deg	0.919
r_nbtor_refined	0.312
r_symmetry_hbond_refined	0.183
r_nbd_refined	0.174
r_xyhbond_nbd_refined	0.166
r_symmetry_vdw_refined	0.138
r_chiral_restr	0.084
r_bond_refined_d	0.005
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	27624
Nucleic Acid Atoms
Solvent Atoms	1878
Heterogen Atoms	176

Software

Software
Software Name	Purpose
REFMAC	refinement
PHASER	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.