Data quality metrics extracted from 4nns.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": "633061c20d4ff24dfb7bd65fd95ee7f6",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 32.49,
    "b": 53.86,
    "c": 75.32,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.811,1.440],
    "number_observations_unique": 23356,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 24.790
      },
      {
        "type": "Completeness",
        "value": 95.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.530,1.440],
      "number_observations": 15303,
      "number_observations_unique": 3344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "R(meas)",
          "value": 0.289
        },
        {
          "type": "I/SigI",
          "value": 6.580
        },
        {
          "type": "Completeness",
          "value": 85.700
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.530],
      "number_observations": 19102,
      "number_observations_unique": 3571,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "R(meas)",
          "value": 0.182
        },
        {
          "type": "I/SigI",
          "value": 11.060
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [1.770,1.640],
      "number_observations": 17673,
      "number_observations_unique": 3314,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 15.050
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.770],
      "number_observations": 16494,
      "number_observations_unique": 3110,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 21.500
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [2.160,1.930],
      "number_observations": 14992,
      "number_observations_unique": 2849,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 30.830
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.160],
      "number_observations": 12975,
      "number_observations_unique": 2517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 37.050
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.500],
      "number_observations": 10675,
      "number_observations_unique": 2149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 44.730
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [4.310,3.050],
      "number_observations": 7382,
      "number_observations_unique": 1646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 49.870
        },
        {
          "type": "Completeness",
          "value": 95.000
        }
      ]
    },
    {
      "resolution_limits": [43.811,4.310],
      "number_observations": 3491,
      "number_observations_unique": 856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 48.470
        },
        {
          "type": "Completeness",
          "value": 83.100
        }
      ]
    }
  ]

}
  

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


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