Experiment: 4RMZ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION	6.4	293	2.6 - 2.9 M ammonium sulfate, PH 6.4-7.9 , EVAPORATION, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.77

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	63	CCD	ADSC QUANTUM 315		2002-05-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.2	1.0	ALS	5.0.2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.2	43.86	99.55				35067		2.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.2		99.55

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.2	30	35067	1861	99.55	0.23867	0.2357	0.29575	RANDOM	41.829

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]
-2.44			5.25		-2.81

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.569
r_dihedral_angle_4_deg	21.703
r_dihedral_angle_3_deg	16.7
r_long_range_B_other	6.929
r_long_range_B_refined	6.898
r_dihedral_angle_1_deg	6.224
r_scangle_other	4.414
r_mcangle_other	4.199
r_mcangle_it	4.185
r_scbond_it	2.679

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.569
r_dihedral_angle_4_deg	21.703
r_dihedral_angle_3_deg	16.7
r_long_range_B_other	6.929
r_long_range_B_refined	6.898
r_dihedral_angle_1_deg	6.224
r_scangle_other	4.414
r_mcangle_other	4.199
r_mcangle_it	4.185
r_scbond_it	2.679
r_scbond_other	2.673
r_mcbond_it	2.616
r_mcbond_other	2.616
r_angle_refined_deg	1.438
r_angle_other_deg	0.802
r_chiral_restr	0.077
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded