Experiment: 1H1I

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.2		HANGING DROP, 21-23% PEG 8000, 200 MM AMMONIUM SULFATE, 100 MM CITRATE BUFFER, PH 5.2

Crystal Properties
Matthews coefficient	Solvent content
2.32	46.5

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	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

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	1.75	50	99.5	0.062	28.2	4.3		148198

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	1.75	1.76	69.4		0.25	3.6	2.1

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	OTHER	THROUGHOUT	1.75	49.39	141342	7473	99.5	0.15	0.148	0.183	RANDOM	14.52

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]
0.5		0.34	1.35		-1.75

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.406
r_scangle_it	3.696
r_scbond_it	2.397
r_angle_refined_deg	1.564
r_mcangle_it	1.392
r_mcbond_it	0.814
r_nbd_refined	0.204
r_symmetry_vdw_refined	0.191
r_symmetry_hbond_refined	0.137
r_xyhbond_nbd_refined	0.122

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.406
r_scangle_it	3.696
r_scbond_it	2.397
r_angle_refined_deg	1.564
r_mcangle_it	1.392
r_mcbond_it	0.814
r_nbd_refined	0.204
r_symmetry_vdw_refined	0.191
r_symmetry_hbond_refined	0.137
r_xyhbond_nbd_refined	0.122
r_chiral_restr	0.117
r_bond_refined_d	0.016
r_metal_ion_refined	0.009
r_gen_planes_refined	0.008
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