Data quality metrics extracted from 4x4u.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": "e8d32357ccc2bdc1913364bca141abe9",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 114.988,
    "b": 84.049,
    "c": 135.524,
    "alpha": 90.00,
    "beta": 103.42,
    "gamma": 90.00
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,2.700],
    "number_observations": 191792,
    "number_observations_unique": 68272,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 8.900
      },
      {
        "type": "Completeness",
        "value": 97.600
      },
      {
        "type": "Redundancy",
        "value": 2.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.750,2.700],
      "number_observations_unique": 3189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.367
        },
        {
          "type": "Completeness",
          "value": 92.800
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.750],
      "number_observations_unique": 3418,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.343
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 3418,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.850],
      "number_observations_unique": 3452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.910],
      "number_observations_unique": 3369,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.970],
      "number_observations_unique": 3410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.040],
      "number_observations_unique": 3453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.120],
      "number_observations_unique": 3417,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.200],
      "number_observations_unique": 3404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.290],
      "number_observations_unique": 3457,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.400],
      "number_observations_unique": 3385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.520],
      "number_observations_unique": 3415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.660],
      "number_observations_unique": 3407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.830],
      "number_observations_unique": 3426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [4.280,4.030],
      "number_observations_unique": 3415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [4.610,4.280],
      "number_observations_unique": 3441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [5.070,4.610],
      "number_observations_unique": 3410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [5.800,5.070],
      "number_observations_unique": 3458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [7.300,5.800],
      "number_observations_unique": 3449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [30.000,7.300],
      "number_observations_unique": 3479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 30.000 30.000 2.800
High resolution limit [Å] 2.700 7.300 2.750
R(merge) 0.0750 0.0520 0.3430
Completeness [%] 97.6 95.6 98.4
Multiplicity 2.8 2.8 2.8


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
30.000-7.300 0.0520 95.6 2.8
7.300-5.800 0.0620 97.0 2.8
5.800-5.070 0.0650 98.3 2.9
5.070-4.610 0.0670 97.4 2.8
4.610-4.280 0.0700 97.5 2.9
4.280-4.030 0.0710 98.0 2.8
4.030-3.830 0.0760 98.1 2.9
3.830-3.660 0.0820 97.7 2.7
3.660-3.520 0.0870 97.7 2.9
3.520-3.400 0.0960 97.8 2.9
3.400-3.290 0.1060 98.0 2.8
3.290-3.200 0.1180 98.3 2.8
3.200-3.120 0.1330 98.5 2.8
3.120-3.040 0.1590 98.6 2.9
3.040-2.970 0.1800 98.3 2.7
2.970-2.910 0.2200 97.9 2.8
2.910-2.850 0.2720 98.1 2.9
2.850-2.800 0.3120 98.4 2.9
2.800-2.750 0.3430 98.4 2.8
2.750-2.700 0.3670 92.8 2.5