Experiment: 2PER

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.9	289	35% PEG 400, 0.1M ammonium acetate, 0.1M Bis-Tris, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.85

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 44.05	α = 90
b = 75.927	β = 90
c = 80.477	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

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		2007-01-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BSRF BEAMLINE 3W1A	0.9795	BSRF	3W1A

Data Collection

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	50	99.3	0.068	10.1	5.1	18852	18761	1	1	41.4

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)
	2	2.07	99.7		0.41	3.3	4.8	1823

Refinement

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 2AHE	2	20	18690	967	99.28	0.218	0.216	0.258	RANDOM	30.581

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]
-1.84			0.31		1.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.057
r_dihedral_angle_3_deg	15.641
r_dihedral_angle_4_deg	14.858
r_dihedral_angle_1_deg	6.357
r_scangle_it	4.42
r_scbond_it	3.115
r_mcangle_it	1.878
r_angle_refined_deg	1.72
r_mcbond_it	1.28
r_nbtor_refined	0.311

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.057
r_dihedral_angle_3_deg	15.641
r_dihedral_angle_4_deg	14.858
r_dihedral_angle_1_deg	6.357
r_scangle_it	4.42
r_scbond_it	3.115
r_mcangle_it	1.878
r_angle_refined_deg	1.72
r_mcbond_it	1.28
r_nbtor_refined	0.311
r_nbd_refined	0.224
r_xyhbond_nbd_refined	0.19
r_symmetry_vdw_refined	0.188
r_chiral_restr	0.134
r_symmetry_hbond_refined	0.076
r_bond_refined_d	0.019
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1762
Nucleic Acid Atoms
Solvent Atoms	68
Heterogen Atoms	13

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
AUTOMAR	data collection
HKL-2000	data reduction

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.