Experiment: 2HP5

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1K4F

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7	293	Ammonium Sulfate 2.2 M, HEPES, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 7.00

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.5

Symmetry
Space Group	P 1 21 1

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		2006-02-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM30A		ESRF	BM30A

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	2.7	46.47	99.2	0.122	11	3.3		28824			45.63

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	2.7	2.85	99.3		0.452	3.1	3.2

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	1K4F	2.7	46.47	27307	1438	98.8	0.213	0.21	0.267	RANDOM	32.43

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]
3.25		4.47	-4.25		2.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.216
r_dihedral_angle_3_deg	18.15
r_dihedral_angle_4_deg	12.439
r_dihedral_angle_1_deg	5.635
r_mcangle_it	2.563
r_scangle_it	2.152
r_mcbond_it	1.609
r_scbond_it	1.469
r_angle_refined_deg	1.075
r_nbtor_refined	0.298

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.216
r_dihedral_angle_3_deg	18.15
r_dihedral_angle_4_deg	12.439
r_dihedral_angle_1_deg	5.635
r_mcangle_it	2.563
r_scangle_it	2.152
r_mcbond_it	1.609
r_scbond_it	1.469
r_angle_refined_deg	1.075
r_nbtor_refined	0.298
r_nbd_refined	0.206
r_symmetry_vdw_refined	0.184
r_symmetry_hbond_refined	0.171
r_xyhbond_nbd_refined	0.142
r_chiral_restr	0.073
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded