Data quality metrics extracted from 4x07.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": "5982bf5a42db3756a038064687d3a006",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 97.96,
    "b": 58.64,
    "c": 114.59,
    "alpha": 90.00,
    "beta": 105.49,
    "gamma": 90.00
  },
  "wavelengths": [0.97246],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.01,1.280],
    "number_observations": 708898,
    "number_observations_unique": 157018,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "R(meas)",
        "value": 0.071
      },
      {
        "type": "I/SigI",
        "value": 7.420
      },
      {
        "type": "Completeness",
        "value": 98.000
      },
      {
        "type": "Redundancy",
        "value": 4.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.320,1.280],
      "number_observations": 34363,
      "number_observations_unique": 10960,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.419
        },
        {
          "type": "R(meas)",
          "value": 0.501
        },
        {
          "type": "I/SigI",
          "value": 1.960
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [1.350,1.320],
      "number_observations": 53474,
      "number_observations_unique": 11479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "R(meas)",
          "value": 0.397
        },
        {
          "type": "I/SigI",
          "value": 2.990
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [1.390,1.350],
      "number_observations": 50619,
      "number_observations_unique": 11205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "R(meas)",
          "value": 0.323
        },
        {
          "type": "I/SigI",
          "value": 3.480
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [1.430,1.390],
      "number_observations": 50699,
      "number_observations_unique": 10824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "R(meas)",
          "value": 0.286
        },
        {
          "type": "I/SigI",
          "value": 3.960
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.430],
      "number_observations": 47164,
      "number_observations_unique": 10408,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "R(meas)",
          "value": 0.258
        },
        {
          "type": "I/SigI",
          "value": 4.550
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [1.530,1.480],
      "number_observations": 48573,
      "number_observations_unique": 10178,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "R(meas)",
          "value": 0.196
        },
        {
          "type": "I/SigI",
          "value": 5.400
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [1.590,1.530],
      "number_observations": 45995,
      "number_observations_unique": 9852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.164
        },
        {
          "type": "I/SigI",
          "value": 6.130
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.590],
      "number_observations": 43452,
      "number_observations_unique": 9410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 6.980
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.660],
      "number_observations": 42239,
      "number_observations_unique": 9136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 7.740
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [1.810,1.730],
      "number_observations": 41826,
      "number_observations_unique": 8611,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 8.980
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.810],
      "number_observations": 37465,
      "number_observations_unique": 8041,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 9.730
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.910],
      "number_observations": 32095,
      "number_observations_unique": 7510,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 10.590
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.030],
      "number_observations": 32704,
      "number_observations_unique": 7247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 11.200
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.170],
      "number_observations": 28095,
      "number_observations_unique": 6222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 12.980
        },
        {
          "type": "Completeness",
          "value": 90.100
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.340],
      "number_observations": 30397,
      "number_observations_unique": 6274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 12.200
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.560],
      "number_observations": 25904,
      "number_observations_unique": 5701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 11.830
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.310,2.870],
      "number_observations": 22732,
      "number_observations_unique": 4988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 12.800
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [4.050,3.310],
      "number_observations": 17450,
      "number_observations_unique": 3845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 15.100
        },
        {
          "type": "Completeness",
          "value": 88.900
        }
      ]
    },
    {
      "resolution_limits": [5.730,4.050],
      "number_observations": 14706,
      "number_observations_unique": 3261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 12.770
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [48.01,5.730],
      "number_observations": 8946,
      "number_observations_unique": 1866,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 13.060
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 48.010 48.010 1.350
High resolution limit [Å] 1.280 5.730 1.320
R(merge) 0.0640 0.0490 0.3520
R(meas) 0.0710 0.0550 0.3970
Completeness [%] 98.0 98.9 99.8
Multiplicity 4.5 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%] Multiplicity
48.010-5.730 0.0490 0.0550 98.9 -
5.730-4.050 0.0430 0.0490 97.4 -
4.050-3.310 0.0520 0.0580 88.9 -
3.310-2.870 0.0580 0.0650 98.5 -
2.870-2.560 0.0590 0.0670 99.1 -
2.560-2.340 0.0620 0.0690 99.5 -
2.340-2.170 0.0660 0.0730 90.1 -
2.170-2.030 0.0710 0.0800 98.8 -
2.030-1.910 0.0760 0.0860 95.8 -
1.910-1.810 0.0880 0.0990 96.8 -
1.810-1.730 0.0930 0.1050 99.8 -
1.730-1.660 0.1080 0.1210 99.8 -
1.660-1.590 0.1220 0.1370 99.8 -
1.590-1.530 0.1460 0.1640 99.9 -
1.530-1.480 0.1740 0.1960 99.8 -
1.480-1.430 0.2280 0.2580 99.1 -
1.430-1.390 0.2540 0.2860 99.8 -
1.390-1.350 0.2850 0.3230 99.8 -
1.350-1.320 0.3520 0.3970 99.8 -
1.320-1.280 0.4190 0.5010 92.7 3.6