1WHP

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		CRYSTALLIZED FROM 24% PEG 4000 SOLUTION., pH 4.6

Crystal Properties
Matthews coefficient	Solvent content
2.25	46

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	290	AREA DETECTOR	SIEMENS		1995-04-26	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH2R

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	3	24.1	96.4	0.075		3.9		2177		2

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MR	PDB ENTRY 1WHO	3	8	2	1963		93.9	0.192		14.2

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	16.2
p_transverse_tor	11.5
p_scangle_it	3.81
p_mcangle_it	2.768
p_scbond_it	2.238
p_mcbond_it	1.536
p_planar_tor	1.2
p_multtor_nbd	0.269
p_singtor_nbd	0.179
p_xyhbond_nbd	0.155

RMS Deviations
Key	Refinement Restraint Deviation
p_staggered_tor	16.2
p_transverse_tor	11.5
p_scangle_it	3.81
p_mcangle_it	2.768
p_scbond_it	2.238
p_mcbond_it	1.536
p_planar_tor	1.2
p_multtor_nbd	0.269
p_singtor_nbd	0.179
p_xyhbond_nbd	0.155
p_chiral_restr	0.115
p_planar_d	0.033
p_angle_d	0.026
p_plane_restr	0.009
p_bond_d	0.007
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor