1XU9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7	298	PEG, MES buffer, pH 7.0, VAPOR DIFFUSION, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.5	51

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	ADSC QUANTUM 4		2003-06-01	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.3	1.00	ALS	5.0.3

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	1.55	20		0.04	20.9		169082	169082

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)
	1.55	1.61	88.3		0.314	2.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	1.55	20	160594	160594	8452	92.12	0.15801	0.15682	0.18085	RANDOM	15.437

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]
0.56		-1.02	-0.29		-0.4

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.888
r_scangle_it	3.34
r_scbond_it	2.026
r_angle_refined_deg	1.558
r_mcangle_it	1.178
r_angle_other_deg	0.961
r_mcbond_it	0.605
r_nbd_other	0.238
r_nbd_refined	0.226
r_symmetry_vdw_other	0.223

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.888
r_scangle_it	3.34
r_scbond_it	2.026
r_angle_refined_deg	1.558
r_mcangle_it	1.178
r_angle_other_deg	0.961
r_mcbond_it	0.605
r_nbd_other	0.238
r_nbd_refined	0.226
r_symmetry_vdw_other	0.223
r_xyhbond_nbd_refined	0.167
r_symmetry_hbond_refined	0.126
r_chiral_restr	0.094
r_symmetry_vdw_refined	0.091
r_nbtor_other	0.085
r_bond_other_d	0.079
r_gen_planes_refined	0.02
r_gen_planes_other	0.018
r_bond_refined_d	0.011
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded