5H7F

Crystal Structure of Mn-derivative drCPDase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	95
Detector technology	CCD
Collection date	2016-06-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	H 3 2
Unit cell lengths	91.200, 91.200, 170.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.930 - 1.601
R-factor	0.1863
Rwork	0.185
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qak
RMSD bond length	0.013
RMSD bond angle	1.270
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000		1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.049	0.023	1.087
Number of reflections	33310
<I/σ(I)>	13.52	38.81	1.19
Completeness [%]	92.3	61.1	91.6
Redundancy	3.2
CC(1/2)	0.999	0.998	0.407

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	298	Citric Acid, Ammonium Sulfate