Experiment: 2QPZ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	282	36-38% PEG8000, 100 mM MES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 282K

Crystal Properties
Matthews coefficient	Solvent content
2.68	54.12

Symmetry
Space Group	P 61

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 210			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2	0.934000	ESRF	ID14-2

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	1.85	58.5	99.6	0.063	0.063	8	14.2		10291

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)
	1.85	1.95	97.5		0.249	0.249	2.9	7.7	1446

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	1FQT	1.85	28.25	10268	493	99.48	0.157	0.154	0.197	RANDOM	24.734

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	0.65		1.29		-1.94

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.779
r_dihedral_angle_4_deg	19.843
r_dihedral_angle_3_deg	17.528
r_sphericity_free	10.523
r_sphericity_bonded	7.483
r_scangle_it	6.619
r_dihedral_angle_1_deg	6.552
r_scbond_it	4.986
r_mcangle_it	3.764
r_rigid_bond_restr	3.342

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.779
r_dihedral_angle_4_deg	19.843
r_dihedral_angle_3_deg	17.528
r_sphericity_free	10.523
r_sphericity_bonded	7.483
r_scangle_it	6.619
r_dihedral_angle_1_deg	6.552
r_scbond_it	4.986
r_mcangle_it	3.764
r_rigid_bond_restr	3.342
r_mcbond_it	3.132
r_angle_refined_deg	2.372
r_mcbond_other	1.453
r_angle_other_deg	1.309
r_xyhbond_nbd_refined	0.338
r_nbd_other	0.265
r_symmetry_hbond_refined	0.265
r_nbd_refined	0.249
r_symmetry_vdw_other	0.204
r_nbtor_refined	0.182
r_chiral_restr	0.15
r_symmetry_vdw_refined	0.099
r_nbtor_other	0.094
r_bond_refined_d	0.025
r_bond_other_d	0.011
r_gen_planes_refined	0.01
r_gen_planes_other	0.01