7NUJ

Crystal structure of holo-SwHPA-Mg (hydroxy ketone aldolase) from Sphingomonas wittichii RW1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9766
Spacegroup name	H 3
Unit cell lengths	71.102, 71.102, 223.196
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.359 - 1.900
Rwork	0.165
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r62
RMSD bond length	0.008
RMSD bond angle	1.566
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.360	59.360	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.108	0.028	1.137
Rmeas	0.135	0.035	1.413
Rpim	0.080	0.021	0.823
Number of reflections	33131	302	2122
<I/σ(I)>	9.5
Completeness [%]	99.9
Redundancy	5.3	5.3	5.3
CC(1/2)	0.998	0.999	0.562

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277.15	HEPES, Sodium Citrate