Data quality metrics extracted from 3rcd.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": "0e4b232b17dfa09f27567889e49d9ad6",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 50.542,
    "b": 64.936,
    "c": 92.360,
    "alpha": 90.42,
    "beta": 89.72,
    "gamma": 90.35
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.200],
    "number_observations_unique": 14548,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.083
      },
      {
        "type": "I/SigI",
        "value": 8.300
      },
      {
        "type": "Completeness",
        "value": 76.300
      },
      {
        "type": "Redundancy",
        "value": 1.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.310,3.200],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "Completeness",
          "value": 42.600
        },
        {
          "type": "Redundancy",
          "value": 1.500
        }
      ]
    },
    {
      "resolution_limits": [3.450,3.310],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "Completeness",
          "value": 54.000
        },
        {
          "type": "Redundancy",
          "value": 1.500
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.450],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "Completeness",
          "value": 64.300
        },
        {
          "type": "Redundancy",
          "value": 1.600
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.600],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 69.700
        },
        {
          "type": "Redundancy",
          "value": 1.700
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.790],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 78.200
        },
        {
          "type": "Redundancy",
          "value": 1.700
        }
      ]
    },
    {
      "resolution_limits": [4.340,4.030],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 86.700
        },
        {
          "type": "Redundancy",
          "value": 1.700
        }
      ]
    },
    {
      "resolution_limits": [4.780,4.340],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 89.600
        },
        {
          "type": "Redundancy",
          "value": 1.800
        }
      ]
    },
    {
      "resolution_limits": [5.470,4.780],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 91.000
        },
        {
          "type": "Redundancy",
          "value": 1.800
        }
      ]
    },
    {
      "resolution_limits": [6.890,5.470],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 90.600
        },
        {
          "type": "Redundancy",
          "value": 1.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.890],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    }
  ]

}
  

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


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