Data quality metrics extracted from 3npd.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": "65db2ed577869da8d832322065dc21cf",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 34.989,
    "b": 51.317,
    "c": 56.898,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97941,0.97925],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.909,1.60],
    "number_observations_unique": 14032,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 7.970
      },
      {
        "type": "Completeness",
        "value": 98.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.660,1.600],
      "number_observations": 4974,
      "number_observations_unique": 2635,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.473
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.660],
      "number_observations": 4428,
      "number_observations_unique": 2341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.720],
      "number_observations": 5028,
      "number_observations_unique": 2664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.800],
      "number_observations": 5212,
      "number_observations_unique": 2747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.900],
      "number_observations": 5004,
      "number_observations_unique": 2627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.020],
      "number_observations": 4776,
      "number_observations_unique": 2487,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.170],
      "number_observations": 5005,
      "number_observations_unique": 2616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 9.7
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.390],
      "number_observations": 4979,
      "number_observations_unique": 2571,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 11.7
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.440,2.730],
      "number_observations": 4972,
      "number_observations_unique": 2582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 15.8
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [28.909,3.440],
      "number_observations": 4949,
      "number_observations_unique": 2551,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 20.4
        },
        {
          "type": "Completeness",
          "value": 96.000
        }
      ]
    }
  ]

}
  

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


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