Experiment: 2DHQ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.2		pH 7.20

Crystal Properties
Matthews coefficient	Solvent content
2.77	55.5

Symmetry
Space Group	F 2 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	287	AREA DETECTOR	MARRESEARCH	MIRRORS		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.5		SRS	PX9.5

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	30	97.4	0.062	7.44	3.3		11412			19.55

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	2.11	94.6		0.102	7	2.7

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	MIRAS	THROUGHOUT	2	30	11412	1117	97.4	0.1471	0.196	RANDOM	20.1

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	34
p_staggered_tor	16.3
p_special_tor	15
p_planar_tor	3.7
p_scangle_it	3.625
p_mcangle_it	3.012
p_scbond_it	2.279
p_mcbond_it	1.988
p_multtor_nbd	0.27
p_singtor_nbd	0.175

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	34
p_staggered_tor	16.3
p_special_tor	15
p_planar_tor	3.7
p_scangle_it	3.625
p_mcangle_it	3.012
p_scbond_it	2.279
p_mcbond_it	1.988
p_multtor_nbd	0.27
p_singtor_nbd	0.175
p_chiral_restr	0.156
p_xyhbond_nbd	0.089
p_planar_d	0.035
p_angle_d	0.033
p_bond_d	0.014
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor