Experiment: 2GZQ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	273	1.0 ul protein 11 mg/ml 0.4 ul crystallization buffer, 8% PEG8000, 40% PEG 400, 0.04M Hepes, 3.5mM DTT, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.86

Symmetry
Space Group	P 21 21 21

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		2005-10-29	M	SINGLE WAVELENGTH
2	1
3	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	0.9794	ALS	8.2.2

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	1.15	50	96.2	0.098	14.1	3		69478

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	1.15	1.19	84.6		0.233		2	6040

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 (All)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	MAD structure	1.3	20	44581	2269	88.43	0.161	0.161	0.18	random	7.04

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]
0.81			0.28		-1.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.83
r_dihedral_angle_4_deg	20.367
r_dihedral_angle_3_deg	13.881
r_dihedral_angle_1_deg	8.286
r_scangle_it	5.881
r_scbond_it	4.621
r_mcangle_it	3.006
r_mcbond_it	2.797
r_angle_refined_deg	1.462
r_angle_other_deg	0.725

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.83
r_dihedral_angle_4_deg	20.367
r_dihedral_angle_3_deg	13.881
r_dihedral_angle_1_deg	8.286
r_scangle_it	5.881
r_scbond_it	4.621
r_mcangle_it	3.006
r_mcbond_it	2.797
r_angle_refined_deg	1.462
r_angle_other_deg	0.725
r_mcbond_other	0.665
r_symmetry_vdw_refined	0.433
r_symmetry_vdw_other	0.348
r_nbd_refined	0.267
r_nbd_other	0.242
r_symmetry_hbond_refined	0.204
r_xyhbond_nbd_refined	0.188
r_nbtor_refined	0.184
r_chiral_restr	0.108
r_nbtor_other	0.093
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_gen_planes_other	0.002
r_bond_other_d