4ALD

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.88	56.9

Symmetry
Space Group	P 64 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	287					M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X31		EMBL/DESY, HAMBURG	X31

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	2.8	19.56	93.7	0.04	31	4		11099			32.5

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	2.8	19.56	10539	548	93.7	0.202	0.304	RANDOM	17.8

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_transverse_tor	30.9
p_staggered_tor	24.6
p_planar_tor	15.4
p_special_tor	15
p_multtor_nbd	0.282
p_singtor_nbd	0.224
p_xyhbond_nbd	0.201
p_planar_d	0.112
p_angle_d	0.078
p_bond_d	0.028

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	30.9
p_staggered_tor	24.6
p_planar_tor	15.4
p_special_tor	15
p_multtor_nbd	0.282
p_singtor_nbd	0.224
p_xyhbond_nbd	0.201
p_planar_d	0.112
p_angle_d	0.078
p_bond_d	0.028
p_angle_deg
p_hb_or_metal_coord
p_mcbond_it
p_mcangle_it
p_scbond_it
p_scangle_it
p_plane_restr
p_chiral_restr
p_xhyhbond_nbd
p_orthonormal_tor