Experiment: 2Z5J

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	9.8	300	6% PEG 8000, 0.1M sodium dihidrogen phosphate, 0.1M CAPSO pH 9.8, 0.04M spermidine, VAPOR DIFFUSION, HANGING DROP, temperature 300K

Crystal Properties
Matthews coefficient	Solvent content
2.77	55.64

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 QUANTUM 315		2006-04-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL41XU	1.0000	SPring-8	BL41XU

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	3.4	94	94.8	0.085			15598	14806

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.4	3.52	72.2		0.374	1.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	PDB ENTRY 1QBK	3.4	49.36	14806	778	95.13	0.2358	0.23226	0.30301	RANDOM	127.231

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]
1.29			1.29		-2.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.291
r_dihedral_angle_3_deg	20.613
r_dihedral_angle_4_deg	14.001
r_dihedral_angle_1_deg	5.141
r_angle_refined_deg	1.133
r_scangle_it	0.798
r_scbond_it	0.457
r_mcangle_it	0.446
r_nbtor_refined	0.31
r_nbd_refined	0.244

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.291
r_dihedral_angle_3_deg	20.613
r_dihedral_angle_4_deg	14.001
r_dihedral_angle_1_deg	5.141
r_angle_refined_deg	1.133
r_scangle_it	0.798
r_scbond_it	0.457
r_mcangle_it	0.446
r_nbtor_refined	0.31
r_nbd_refined	0.244
r_mcbond_it	0.244
r_symmetry_vdw_refined	0.194
r_xyhbond_nbd_refined	0.135
r_chiral_restr	0.074
r_symmetry_hbond_refined	0.04
r_bond_refined_d	0.008
r_gen_planes_refined	0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded