Experiment: 2HZ4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	12 % PEG 8000, 0.1 M HEPES pH 7.5, 0.2 M MgAcetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.61	52.86

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm		2003-06-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	0.9778	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	2.8	40	96.2	0.087	7.4			23576

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	2.8	2.9	83.3		0.335			2021

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MOLECULAR REPLACEMENT	THROUGHOUT	2.8	40	23575	1203	96.24	0.22	0.216	0.285	RANDOM	63.614

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]
-1.42		-1.3	6		-5.84

RMS Deviations
Key	Refinement Restraint Deviation
TORSION ANGLES, PERIOD 2 (DEGREES)	39.831
r_dihedral_angle_4_deg	19.175
r_dihedral_angle_3_deg	18.05
r_dihedral_angle_1_deg	8.781
r_scangle_it	2.264
r_angle_refined_deg	1.869
r_scbond_it	1.368
r_angle_other_deg	1.315
r_mcangle_it	1.1
r_mcbond_it	0.765

RMS Deviations
Key	Refinement Restraint Deviation
TORSION ANGLES, PERIOD 2 (DEGREES)	39.831
r_dihedral_angle_4_deg	19.175
r_dihedral_angle_3_deg	18.05
r_dihedral_angle_1_deg	8.781
r_scangle_it	2.264
r_angle_refined_deg	1.869
r_scbond_it	1.368
r_angle_other_deg	1.315
r_mcangle_it	1.1
r_mcbond_it	0.765
r_nbd_refined	0.189
r_symmetry_hbond_refined	0.159
r_symmetry_vdw_other	0.142
r_symmetry_vdw_refined	0.141
r_xyhbond_nbd_refined	0.137
r_nbd_other	0.13
r_mcbond_other	0.122
r_chiral_restr	0.102
r_nbtor_other	0.077
r_bond_refined_d	0.02
r_gen_planes_refined	0.007
r_bond_other_d	0.003
r_gen_planes_other	0.003