Experiment: 1RQ2

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1FSZ	PDB ENTRY 1FSZ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.6	293	30% PEG 4000, 0.1M SODIUM CITRATE, 0.2M AMMONIUM ACETATE, 2MM SRI-7614, ETHYL (6-AMINO-2,3-DIHYDRO-4-PHENYL-1H-PYRIDO[4,3-B][1,4]DIAZEPIN-8-YL)-CARBAMATE, WAS INCLUDED AS WELL, BUT WAS NOT LOCATED IN THE FINAL STRUCTURE, VAPOR DIFFUSION, SITTING DROP, temperature 293K, pH 5.60

Crystal Properties
Matthews coefficient	Solvent content
2.58	53

Symmetry
Space Group	P 65

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 1	MIRRORS/MONOCHROMATOR	2000-07-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CHESS BEAMLINE A1		CHESS	A1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.86	30		0.061	0.061	11.4	3.5		68271			25.68

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.86	1.93	99.1		0.409	0.409	1.3	3.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1FSZ	1.86	30	64447	61177	3267	99.17	0.18887	0.18707	0.22169	RANDOM	28.217

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]
-0.14	-0.07		-0.14		0.2

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	5.734
r_dihedral_angle_1_deg	5.2
r_scbond_it	3.199
r_mcangle_it	1.975
r_angle_refined_deg	1.448
r_mcbond_it	1.064
r_symmetry_vdw_refined	0.237
r_nbd_refined	0.213
r_symmetry_hbond_refined	0.148
r_xyhbond_nbd_refined	0.141

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	5.734
r_dihedral_angle_1_deg	5.2
r_scbond_it	3.199
r_mcangle_it	1.975
r_angle_refined_deg	1.448
r_mcbond_it	1.064
r_symmetry_vdw_refined	0.237
r_nbd_refined	0.213
r_symmetry_hbond_refined	0.148
r_xyhbond_nbd_refined	0.141
r_chiral_restr	0.101
r_bond_refined_d	0.015
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4271
Nucleic Acid Atoms
Solvent Atoms	316
Heterogen Atoms	13