1VJ1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.1	277	0.1M Citrate pH 5.1, 0.2M NH4OAc, 15% PEG-4000 , VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K, pH 5.10

Crystal Properties
Matthews coefficient	Solvent content
2.6	51.75

Symmetry
Space Group	P 21 21 21

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		2003-05-09	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	0.97950, 0.9793, 0.9567	ALS	8.2.2

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	2.1	100.56	95.3	0.069	10.9	3.2		22460			41.59

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	2.1	2.15	74.9		0.431	1.7	2.1

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	2.1	50.28	21310	1123	94.9	0.182	0.18	0.216	RANDOM	19.61

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]
0.37			-0.72		0.35

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.504
r_dihedral_angle_4_deg	21.759
r_dihedral_angle_3_deg	14.852
r_scangle_it	7.828
r_dihedral_angle_1_deg	6.66
r_scbond_it	6.205
r_mcangle_it	3.254
r_mcbond_it	2.368
r_angle_refined_deg	1.473
r_angle_other_deg	0.824

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.504
r_dihedral_angle_4_deg	21.759
r_dihedral_angle_3_deg	14.852
r_scangle_it	7.828
r_dihedral_angle_1_deg	6.66
r_scbond_it	6.205
r_mcangle_it	3.254
r_mcbond_it	2.368
r_angle_refined_deg	1.473
r_angle_other_deg	0.824
r_mcbond_other	0.533
r_symmetry_vdw_other	0.297
r_symmetry_hbond_refined	0.267
r_nbd_refined	0.201
r_nbd_other	0.185
r_symmetry_vdw_refined	0.149
r_xyhbond_nbd_refined	0.128
r_nbtor_other	0.089
r_chiral_restr	0.085
r_bond_refined_d	0.016
r_gen_planes_refined	0.005
r_bond_other_d	0.001
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