6JJT

Crystal structure of an enzyme from Penicillium herquei in condition1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-26
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	69.574, 55.104, 70.972
Unit cell angles	90.00, 98.88, 90.00

Refinement procedure

Resolution	24.500 - 1.330
R-factor	0.1864
Rwork	0.186
R-free	0.21491
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c5o
RMSD bond length	0.012
RMSD bond angle	1.850
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.380
High resolution limit [Å]	1.330	2.860	1.330
Rmerge	0.072	0.055	0.414
Rmeas	0.077	0.059	0.453
Rpim	0.026	0.020	0.182
Total number of observations	960923
Number of reflections	117386	12346	10617
<I/σ(I)>	7.3
Completeness [%]	96.4	99.4	87.5
Redundancy	8.2	8.3	5.9
CC(1/2)		0.997	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	33% PEG4000, 0.1 M tri-sodium citrate pH 5.6, 2% iso-propanol