Data quality metrics extracted from 4nms.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": "5c2317220d3dd36700ec3b0948fe2e3d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 36.275,
    "b": 47.736,
    "c": 97.776,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.88560],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.5,1.7],
    "number_observations_unique": 19346,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 16.33
      },
      {
        "type": "Completeness",
        "value": 99.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.76,1.7],
      "number_observations_unique": 2171,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 60.0
        },
        {
          "type": "I/SigI",
          "value": 3.46
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [1.9,1.77],
      "number_observations_unique": 3447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 39.6
        },
        {
          "type": "I/SigI",
          "value": 5.23
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [2.08,1.91],
      "number_observations_unique": 3168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 20.7
        },
        {
          "type": "I/SigI",
          "value": 9.55
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.09],
      "number_observations_unique": 2868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 13.2
        },
        {
          "type": "I/SigI",
          "value": 14.10
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.67,2.33],
      "number_observations_unique": 2583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 9.1
        },
        {
          "type": "I/SigI",
          "value": 18.47
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [3.26,2.68],
      "number_observations_unique": 2246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.8
        },
        {
          "type": "I/SigI",
          "value": 26.74
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    }
  ]

}
  

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


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