Experiment: 2HKN

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	25% PEG 3350, 0.05M sodium citrate, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
1.93	36.25

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 43.3	α = 90
b = 55.2	β = 90
c = 66.6	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	IMAGE PLATE	MARRESEARCH	Osmic mirrors	2005-04-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ENRAF-NONIUS FR591	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.86	42.49	98.3				25448		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.86	2	95

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.87	42.49	13030	13030	684	99.21	0.20182	0.19932	0.25056	RANDOM	27.04

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]
0.48			-0.29		-0.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.357
r_dihedral_angle_4_deg	14.916
r_dihedral_angle_3_deg	14.337
r_scangle_it	7.373
r_dihedral_angle_1_deg	5.654
r_scbond_it	4.704
r_mcangle_it	2.847
r_mcbond_it	1.967
r_angle_refined_deg	1.198
r_symmetry_hbond_refined	0.404

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.357
r_dihedral_angle_4_deg	14.916
r_dihedral_angle_3_deg	14.337
r_scangle_it	7.373
r_dihedral_angle_1_deg	5.654
r_scbond_it	4.704
r_mcangle_it	2.847
r_mcbond_it	1.967
r_angle_refined_deg	1.198
r_symmetry_hbond_refined	0.404
r_symmetry_vdw_refined	0.334
r_nbtor_refined	0.308
r_nbd_refined	0.2
r_xyhbond_nbd_refined	0.167
r_chiral_restr	0.076
r_bond_refined_d	0.011
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1132
Nucleic Acid Atoms
Solvent Atoms	60
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
XDS	data reduction
XSCALE	data scaling
MOLREP	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.