Experiment: 1HKD

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2LTN	PDB ENTRY 2LTN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		1.7 M AMMONIUM SULFATE, 10% (V/V) ETHANOL, pH 7.00

Crystal Properties
Matthews coefficient	Solvent content
1.94	36.18

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	IMAGE PLATE	MARRESEARCH	MIRRORS	2002-06-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ELLIOTT GX-6

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	30	95.4	0.058	17.9	2.8		30005			28.5

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	2.03	83.5		0.42	1.92	2.19

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	PDB ENTRY 2LTN	2.09	27.95	23508	1181	98.3	0.165	0.163	0.209	RANDOM	22.77

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]
0.46			-0.09		-0.36

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	3.794
r_dihedral_angle_1_deg	2.936
r_scbond_it	2.532
r_mcangle_it	1.867
r_angle_refined_deg	1.305
r_mcbond_it	1.02
r_nbd_refined	0.235
r_symmetry_vdw_refined	0.191
r_symmetry_hbond_refined	0.151
r_xyhbond_nbd_refined	0.141

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	3.794
r_dihedral_angle_1_deg	2.936
r_scbond_it	2.532
r_mcangle_it	1.867
r_angle_refined_deg	1.305
r_mcbond_it	1.02
r_nbd_refined	0.235
r_symmetry_vdw_refined	0.191
r_symmetry_hbond_refined	0.151
r_xyhbond_nbd_refined	0.141
r_chiral_restr	0.1
r_metal_ion_refined	0.068
r_gen_planes_refined	0.01
r_bond_refined_d	0.007
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded