1O1X

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7	277	40 % (+/-)-2-Methyl-2,4-Pentanediol; 0.1 M HEPES pH 7.0, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K, pH 7.00

Crystal Properties
Matthews coefficient	Solvent content
2.56	51.52

Symmetry
Space Group	I 2 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 4	FLAT MIRROR,SINGLE CRYSTAL SI(311) BENT MONOCHROMATOR	2002-11-26	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-1	0.91837, 0.97931, 0.97892	SSRL	BL9-1

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	1.9	29.788	99.1	0.067	15	4.7		15973

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)
1	1.9	1.95	93.2		0.284	3.4	2.4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MAD	THROUGHOUT	1.9	28.26	15168	803	100	0.118	0.117	0.138	random	13.98

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]
1.4			-1.1		-0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.571
r_dihedral_angle_4_deg	15.732
r_dihedral_angle_3_deg	11.572
r_dihedral_angle_1_deg	5.529
r_scangle_it	4.246
r_scbond_it	2.562
r_angle_refined_deg	1.518
r_mcangle_it	1.467
r_angle_other_deg	0.934
r_mcbond_it	0.772

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.571
r_dihedral_angle_4_deg	15.732
r_dihedral_angle_3_deg	11.572
r_dihedral_angle_1_deg	5.529
r_scangle_it	4.246
r_scbond_it	2.562
r_angle_refined_deg	1.518
r_mcangle_it	1.467
r_angle_other_deg	0.934
r_mcbond_it	0.772
r_symmetry_vdw_other	0.308
r_symmetry_hbond_refined	0.259
r_xyhbond_nbd_refined	0.24
r_nbd_other	0.239
r_nbd_refined	0.217
r_symmetry_vdw_refined	0.178
r_chiral_restr	0.1
r_nbtor_other	0.084
r_bond_refined_d	0.016
r_gen_planes_refined	0.008
r_bond_other_d	0.006
r_gen_planes_other	0.001
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1139
Nucleic Acid Atoms
Solvent Atoms	212
Heterogen Atoms	8