5Z54

Crystal structure of a cyclase Hpiu5 from Fischerella sp. ATCC 43239 in complex with cyclo-L-Arg-D-Pro

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-29
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	62.557, 113.374, 132.332
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.900 - 2.160
R-factor	0.18406
Rwork	0.182
R-free	0.23028
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yvk
RMSD bond length	0.010
RMSD bond angle	1.452
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.360
High resolution limit [Å]	2.160	4.900	2.280
Rmerge	0.088	0.048	0.495
Rmeas	0.091	0.050	0.517
Rpim	0.024	0.013	0.146
Total number of observations	630102
Number of reflections	49997	4681	4269
<I/σ(I)>	7.2
Completeness [%]	99.8	100	98.2
Redundancy	14.3	14	11.6
CC(1/2)		0.999	0.955

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	0.2M sodium chloride, 20%(w/v) PEG 4000