1VR3

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	5.6	277	5.0% Glycerol, 19.0% iso-Propanol, 19.0% PEG-4000, 0.1M Citrate pH 5.6, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.71	66.57

Symmetry
Space Group	P 41 21 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	fixed-height exit beam, toroidal focusing mirror	2004-11-10	M	MAD
2	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.2	0.979735,0.979562,0.956885	ALS	5.0.2

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	2.06	28.54	100	0.101	13.6	6.8		23148			43.37

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	2.06	2.17	100		0.864	2.2	5.4	3314

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	2.06	28.53	21908	1183	99.94	0.16387	0.16229	0.19532	RANDOM	37.722

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]
-0.48			-0.48		0.96

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.216
r_dihedral_angle_3_deg	13.935
r_dihedral_angle_4_deg	11.433
r_scangle_it	8.382
r_dihedral_angle_1_deg	6.425
r_scbond_it	6.033
r_mcangle_it	3.504
r_mcbond_it	2.887
r_angle_refined_deg	1.436
r_angle_other_deg	0.799

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.216
r_dihedral_angle_3_deg	13.935
r_dihedral_angle_4_deg	11.433
r_scangle_it	8.382
r_dihedral_angle_1_deg	6.425
r_scbond_it	6.033
r_mcangle_it	3.504
r_mcbond_it	2.887
r_angle_refined_deg	1.436
r_angle_other_deg	0.799
r_mcbond_other	0.6
r_symmetry_vdw_other	0.25
r_nbd_refined	0.214
r_xyhbond_nbd_refined	0.202
r_nbd_other	0.196
r_nbtor_refined	0.188
r_symmetry_hbond_refined	0.153
r_symmetry_vdw_refined	0.107
r_nbtor_other	0.085
r_chiral_restr	0.083
r_bond_refined_d	0.018
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.001