Experiment: 4QZ2

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	20 MM MGAC2, 13% MPD, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K

Crystal Properties
Matthews coefficient	Solvent content
3.67	66.52

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	PSI PILATUS 6M		2013-08-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.0	SLS	X06SA

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	2.7	30	98.8	0.079	12.9		294467	290933	2	2

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	2.7	2.8	99.4		0.541	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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1RYP	2.7	15	290933	276386	14547	98.93	0.198	0.19589	0.1947	0.21865	RANDOM	64.59

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]
2.37		-0.35	-6.76		3.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.681
r_sphericity_free	26.194
r_sphericity_bonded	20.569
r_dihedral_angle_3_deg	13.595
r_dihedral_angle_4_deg	13.108
r_dihedral_angle_1_deg	4.967
r_long_range_B_refined	3.435
r_long_range_B_other	3.411
r_mcangle_it	3.001
r_mcangle_other	3.001

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.681
r_sphericity_free	26.194
r_sphericity_bonded	20.569
r_dihedral_angle_3_deg	13.595
r_dihedral_angle_4_deg	13.108
r_dihedral_angle_1_deg	4.967
r_long_range_B_refined	3.435
r_long_range_B_other	3.411
r_mcangle_it	3.001
r_mcangle_other	3.001
r_scangle_other	2.694
r_mcbond_it	2.271
r_mcbond_other	2.271
r_scbond_it	2.175
r_scbond_other	2.174
r_rigid_bond_restr	1.173
r_angle_refined_deg	0.902
r_angle_other_deg	0.82
r_chiral_restr	0.05
r_bond_refined_d	0.005
r_gen_planes_refined	0.003
r_bond_other_d	0.002
r_gen_planes_other	0.001