1B3H

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		pH 5.5

Crystal Properties
Matthews coefficient	Solvent content
2.45	49.81

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	120					M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE

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	20	98	0.135	3.7	6		38674

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2	20	36705	36705		98	0.19	0.24	random	36

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_staggered_tor	14.5
p_planar_tor	3.8
p_scangle_it	2.529
p_mcangle_it	2.03
p_scbond_it	1.769
p_mcbond_it	1.468
p_multtor_nbd	0.247
p_singtor_nbd	0.177
p_xyhbond_nbd	0.141
p_planar_d	0.034

RMS Deviations
Key	Refinement Restraint Deviation
p_staggered_tor	14.5
p_planar_tor	3.8
p_scangle_it	2.529
p_mcangle_it	2.03
p_scbond_it	1.769
p_mcbond_it	1.468
p_multtor_nbd	0.247
p_singtor_nbd	0.177
p_xyhbond_nbd	0.141
p_planar_d	0.034
p_angle_d	0.031
p_bond_d	0.012
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_chiral_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_transverse_tor
p_special_tor