7SU7

Dihydroneopterin aldolase (DHNA) from Yersinia pestis co-crystallized with product

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-13
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	P 2 21 21
Unit cell lengths	71.524, 81.185, 96.249
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.400 - 2.090
R-factor	0.1825
Rwork	0.179
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ojo
RMSD bond length	0.009
RMSD bond angle	0.920
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.268	0.098	1.500
Rmeas	0.307	0.115	1.784
Rpim	0.148	0.058	0.950
Total number of observations	171031
Number of reflections	41395	2250	2001
<I/σ(I)>	3.1
Completeness [%]	99.4	98.9	95.9
Redundancy	4.1	3.3	3.2
CC(1/2)		0.977	0.331

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.05 - 0.1M BisTris, 0.1-0.2 M CaCl2, 0 - 0.1M NaCl, 43 - 49% MPD