1M3U

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		Initial C-alpha trace obtained from 3.0 A selenomethionine MAD-phased maps of a different crystal form: P21, cell=(87.8,155.4,209.9,90,99.3,90)

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.8	277	PEG 8000, sodium chloride, sodium acetate, sodium citrate buffer, pH 6.8, VAPOR DIFFUSION, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.38	48.24

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	SBC-2	mirror	1999-08-26	M	MAD
2	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97927, 0.9393, 0.979	APS	19-ID

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	1.8	75	94.2	0.083	0.083	12.9	4.5	229086	229086		1

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	1.8	1.9	75		0.527	0.527	2.4	3.5	26449

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	Initial C-alpha trace obtained from 3.0 A selenomethionine MAD-phased maps of a different crystal form: P21, cell=(87.8,155.4,209.9,90,99.3,90)	1.8	100	-1	-1	224262	224262	4812	94.12	0.15844	0.15276	0.15193	0.19258	random	22.888

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]
0.47		-0.37	0.27		-0.83

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	13.928
r_dihedral_angle_1_deg	5.983
r_scangle_it	3.715
r_scbond_it	2.31
r_angle_refined_deg	1.548
r_mcangle_it	1.403
r_angle_other_deg	0.88
r_mcbond_it	0.791
r_symmetry_vdw_other	0.255
r_nbd_other	0.237

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	13.928
r_dihedral_angle_1_deg	5.983
r_scangle_it	3.715
r_scbond_it	2.31
r_angle_refined_deg	1.548
r_mcangle_it	1.403
r_angle_other_deg	0.88
r_mcbond_it	0.791
r_symmetry_vdw_other	0.255
r_nbd_other	0.237
r_symmetry_hbond_refined	0.224
r_nbd_refined	0.212
r_xyhbond_nbd_refined	0.182
r_symmetry_vdw_refined	0.128
r_chiral_restr	0.092
r_nbtor_other	0.085
r_bond_refined_d	0.017
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded