1HG2

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1HF8

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5		0.1M HEPES, PH 7.5, 12% PEG 8K, 8% ETHYLENE GLYCOL CRYSTALS SOAKED IN 1MM LIGAND FOR 1 HOUR

Crystal Properties
Matthews coefficient	Solvent content
3.08	60

Symmetry
Space Group	P 41 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	CCD	ADSC QUANTUM 4		2000-04-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6		SRS	PX9.6

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	37	99.4	0.126	0.126	13.1	7.2		25871		6	43

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.11	99.9		1.958	1.958	1.3	7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1HF8	2	65.94	24532	1315	97.9	0.19771	0.19672	0.21667	RANDOM	43.942

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]
1.59			1.59		-3.18

RMS Deviations
Key	Refinement Restraint Deviation
p_scangle_it	6.6
p_scbond_it	4.2
p_mcangle_it	2.9
p_angle_d	2.46
p_mcbond_it	1.6
p_chiral_restr	0.16
p_bond_d	0.033
p_plane_restr	0.011
p_angle_deg
p_planar_d

RMS Deviations
Key	Refinement Restraint Deviation
p_scangle_it	6.6
p_scbond_it	4.2
p_mcangle_it	2.9
p_angle_d	2.46
p_mcbond_it	1.6
p_chiral_restr	0.16
p_bond_d	0.033
p_plane_restr	0.011
p_angle_deg
p_planar_d
p_hb_or_metal_coord
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_xyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor