1BHQ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5		CRYSTALS WERE GROWN BY VAPOR DIFFUSION ON SITTING DROP BRIDGES. THE WELL MIX OF 20-24% PEG6000 BUFFERED WITH 100 MM NA ACETATE PH 5.0 WAS MIXED 1:1 WITH 3 UL OF I DOMAIN PROTEIN (20-30 MG/ML, 50 MM HEPES PH 7.0, 0.025% NA AZIDE). CRYSTALS WERE STABLIZED IN 10MM CDCL2, 100 MM NA ACETATE 5.0, 26% PEG6000 FOR DATA COLLECTION., vapor diffusion - sitting drop

Crystal Properties
Matthews coefficient	Solvent content
2.48	49

Symmetry
Space Group	P 21 21 2

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	SIEMENS		1994-08-26	M

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

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.7	10	43.9	0.097	10.6	3.1		7424		2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.65	2.91	43.3		0.192	3.1	1.7

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-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	ISOMORPHOUS TO KNOWN PDB ENTRY 1IDN	CD11B I DOMAIN METAL FREE PDB ENTRY 1IDN	2.7	10	2	8618		43.9	0.175	0.175		10.63

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	21
p_staggered_tor	9.1
p_planar_tor	2.2
p_scangle_it	1.341
p_mcangle_it	0.964
p_scbond_it	0.796
p_mcbond_it	0.552
p_multtor_nbd	0.259
p_xyhbond_nbd	0.256
p_chiral_restr	0.201

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	21
p_staggered_tor	9.1
p_planar_tor	2.2
p_scangle_it	1.341
p_mcangle_it	0.964
p_scbond_it	0.796
p_mcbond_it	0.552
p_multtor_nbd	0.259
p_xyhbond_nbd	0.256
p_chiral_restr	0.201
p_singtor_nbd	0.197
p_angle_d	0.036
p_planar_d	0.034
p_bond_d	0.018
p_plane_restr	0.013
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor