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

Data quality metrics extracted from 3gvy.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": "72ff358e8155de20ba8eac9c75e9f4ee",
  "space_group_name": "I 4 2 2",
  "unit_cell": {
    "a": 160.495,
    "b": 160.495,
    "c": 116.276,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.800],
    "number_observations": 90720,
    "number_observations_unique": 17331,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.142
      },
      {
        "type": "R(meas)",
        "value": 0.142
      },
      {
        "type": "I/SigI",
        "value": 9.400
      },
      {
        "type": "Completeness",
        "value": 89.400
      },
      {
        "type": "Redundancy",
        "value": 5.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.90,2.80],
      "number_observations_unique": 1543,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "Completeness",
          "value": 81.40
        },
        {
          "type": "Redundancy",
          "value": 2.90
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.90],
      "number_observations_unique": 1605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.341
        },
        {
          "type": "Completeness",
          "value": 83.80
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [3.15,3.02],
      "number_observations_unique": 1657,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.322
        },
        {
          "type": "Completeness",
          "value": 87.30
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [3.32,3.15],
      "number_observations_unique": 1673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "Completeness",
          "value": 87.20
        },
        {
          "type": "Redundancy",
          "value": 4.00
        }
      ]
    },
    {
      "resolution_limits": [3.53,3.32],
      "number_observations_unique": 1700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "Completeness",
          "value": 89.20
        },
        {
          "type": "Redundancy",
          "value": 4.50
        }
      ]
    },
    {
      "resolution_limits": [3.80,3.53],
      "number_observations_unique": 1809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "Completeness",
          "value": 93.40
        },
        {
          "type": "Redundancy",
          "value": 5.80
        }
      ]
    },
    {
      "resolution_limits": [4.18,3.80],
      "number_observations_unique": 1740,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "Completeness",
          "value": 90.10
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    },
    {
      "resolution_limits": [4.79,4.18],
      "number_observations_unique": 1815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 93.40
        },
        {
          "type": "Redundancy",
          "value": 6.90
        }
      ]
    },
    {
      "resolution_limits": [6.03,4.79],
      "number_observations_unique": 1846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 93.60
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [50.00,6.03],
      "number_observations_unique": 1943,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 93.50
        },
        {
          "type": "Redundancy",
          "value": 7.90
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.020
High resolution limit [Å]	2.800	6.030	2.900
R(merge)	0.1420	0.0650	0.3410
R(meas)	0.1420	-	-
Completeness [%]	89.4	93.5	83.8
Multiplicity	5.2	7.9	3.3

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	6.030	0.0650	93.5	7.9
6.030	-	4.790	0.1210	93.6	6.7
4.790	-	4.180	0.1190	93.4	6.9
4.180	-	3.800	0.1550	90.1	5.7
3.800	-	3.530	0.2040	93.4	5.8
3.530	-	3.320	0.2220	89.2	4.5
3.320	-	3.150	0.2820	87.2	4.0
3.150	-	3.020	0.3220	87.3	3.6
3.020	-	2.900	0.3410	83.8	3.3
2.900	-	2.800	0.3570	81.4	2.9