Experiment: 1H2K

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		1.2M AMMONIUM SULPHATE, 4% PEG400, 0.1M HEPES PH7.5, ARGON ATMOSPHERE, 11MG/ML PROTEIN WITH 1MM FE(II), 2.5MM NOG AND 2.5MM PEPTIDE, pH 7.50

Crystal Properties
Matthews coefficient	Solvent content
3.4	63

Symmetry
Space Group	P 41 21 2

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 CCD		2002-05-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6		SRS	PX9.6

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	2.15	18.17	99.2	0.052	9.9	6.3		30574

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	2.15	2.27	96		0.331	1.5	3.4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MAD	THROUGHOUT	2.15	18.5	28171	2340	99.3	0.18	0.178	0.213	RANDOM	25.73

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]
-0.27			-0.27		0.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.698
r_dihedral_angle_1_deg	4.018
r_angle_refined_deg	1.374
r_angle_other_deg	0.722
r_symmetry_hbond_refined	0.255
r_symmetry_vdw_other	0.248
r_symmetry_vdw_refined	0.245
r_nbd_refined	0.218
r_nbd_other	0.204
r_xyhbond_nbd_refined	0.152

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.698
r_dihedral_angle_1_deg	4.018
r_angle_refined_deg	1.374
r_angle_other_deg	0.722
r_symmetry_hbond_refined	0.255
r_symmetry_vdw_other	0.248
r_symmetry_vdw_refined	0.245
r_nbd_refined	0.218
r_nbd_other	0.204
r_xyhbond_nbd_refined	0.152
r_xyhbond_nbd_other	0.087
r_chiral_restr	0.086
r_symmetry_hbond_other	0.052
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
r_gen_planes_other	0.002
r_bond_other_d	0.001
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_nbtor_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded