Data quality metrics extracted from 3saa.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": "cd54a9d3d97ebce45e38d584d3b2e5f2",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.007,
    "b": 58.114,
    "c": 61.971,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.95],
    "number_observations_unique": 12874,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 18.8
      },
      {
        "type": "Completeness",
        "value": 92.1
      },
      {
        "type": "Redundancy",
        "value": 6.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.020,1.950],
      "number_observations_unique": 854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "Completeness",
          "value": 62.300
        },
        {
          "type": "Redundancy",
          "value": 6.200
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.020],
      "number_observations_unique": 1182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 87.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.100],
      "number_observations_unique": 1293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.200],
      "number_observations_unique": 1313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.310],
      "number_observations_unique": 1302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.460],
      "number_observations_unique": 1334,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.650],
      "number_observations_unique": 1343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [3.330,2.910],
      "number_observations_unique": 1369,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.330],
      "number_observations_unique": 1384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 6.600
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.200],
      "number_observations_unique": 1500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    }
  ]

}
  

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


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