Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 2hpg.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "c045466429ba2ce2792d3c0c8a29e65e",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 119.26,
    "b": 119.26,
    "c": 429.10,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97167,0.97934,0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [103.282,1.900],
    "number_observations_unique": 142555,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.094
      },
      {
        "type": "I/SigI",
        "value": 6.200
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 9.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.00,1.90],
      "number_observations": 171983,
      "number_observations_unique": 20471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.405
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 8.40
        }
      ]
    },
    {
      "resolution_limits": [2.12,2.00],
      "number_observations": 173500,
      "number_observations_unique": 19411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.335
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 8.90
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.12],
      "number_observations": 172072,
      "number_observations_unique": 18254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.261
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 9.40
        }
      ]
    },
    {
      "resolution_limits": [2.45,2.27],
      "number_observations": 167230,
      "number_observations_unique": 17067,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 9.80
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.45],
      "number_observations": 158510,
      "number_observations_unique": 15768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.10
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.69],
      "number_observations": 147350,
      "number_observations_unique": 14354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 6.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.30
        }
      ]
    },
    {
      "resolution_limits": [3.47,3.00],
      "number_observations": 129776,
      "number_observations_unique": 12720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.20
        }
      ]
    },
    {
      "resolution_limits": [4.25,3.47],
      "number_observations": 110703,
      "number_observations_unique": 10902,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 9.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.20
        }
      ]
    },
    {
      "resolution_limits": [6.01,4.25],
      "number_observations": 87065,
      "number_observations_unique": 8594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 12.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.10
        }
      ]
    },
    {
      "resolution_limits": [30.01,6.01],
      "number_observations": 47653,
      "number_observations_unique": 5014,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 13.9
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 9.50
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	103.282	30.010	2.120
High resolution limit [Å]	1.900	6.010	2.000
R(merge)	0.0940	0.0390	0.3350
Completeness [%]	100.0	99.2	100.0
Multiplicity	9.6	9.5	8.9

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
30.010	-	6.010	0.0390	99.2	9.5
6.010	-	4.250	0.0510	100.0	10.1
4.250	-	3.470	0.0650	100.0	10.2
3.470	-	3.000	0.0870	100.0	10.2
3.000	-	2.690	0.1120	100.0	10.3
2.690	-	2.450	0.1580	100.0	10.1
2.450	-	2.270	0.2090	100.0	9.8
2.270	-	2.120	0.2610	100.0	9.4
2.120	-	2.000	0.3350	100.0	8.9
2.000	-	1.900	0.4050	100.0	8.4