Experiment: 1H1M

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	IMAGE PLATE	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14		ESRF	BM14

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	1.9	50	96.7	0.085	12	2.4		111775

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	1.9	1.94	94.8		0.38	2.9	2.25

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	OTHER	THROUGHOUT	1.9	49.39	106147	5608	96.5	0.154	0.204	RANDOM	12.83

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]
1.21		0.39	0.6		-1.69

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.794
r_scangle_it	3.989
r_scbond_it	2.692
r_angle_other_deg	1.74
r_mcangle_it	1.5
r_mcbond_it	0.94
r_nbd_refined	0.214
r_symmetry_vdw_refined	0.197
r_symmetry_hbond_refined	0.151
r_xyhbond_nbd_refined	0.139

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.794
r_scangle_it	3.989
r_scbond_it	2.692
r_angle_other_deg	1.74
r_mcangle_it	1.5
r_mcbond_it	0.94
r_nbd_refined	0.214
r_symmetry_vdw_refined	0.197
r_symmetry_hbond_refined	0.151
r_xyhbond_nbd_refined	0.139
r_chiral_restr	0.124
r_metal_ion_refined	0.062
r_bond_refined_d	0.019
r_gen_planes_refined	0.009
r_bond_other_d
r_angle_refined_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