Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 4u1u.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": "70fc7108ad50dafccb764466ba859f59",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 211.08,
    "b": 432.73,
    "c": 631.92,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [70,2.950],
    "number_observations": 2016698,
    "number_observations_unique": 1119166,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "R(meas)",
        "value": 0.143
      },
      {
        "type": "I/SigI",
        "value": 5.040
      },
      {
        "type": "Completeness",
        "value": 93.300
      },
      {
        "type": "Redundancy",
        "value": 1.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.000,2.950],
      "number_observations": 77438,
      "number_observations_unique": 51778,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.649
        },
        {
          "type": "R(meas)",
          "value": 0.887
        },
        {
          "type": "I/SigI",
          "value": 0.670
        },
        {
          "type": "Completeness",
          "value": 88.300
        }
      ]
    },
    {
      "resolution_limits": [3.050,3.000],
      "number_observations": 73921,
      "number_observations_unique": 48814,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.550
        },
        {
          "type": "R(meas)",
          "value": 0.753
        },
        {
          "type": "I/SigI",
          "value": 0.840
        },
        {
          "type": "Completeness",
          "value": 88.900
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.050],
      "number_observations": 136621,
      "number_observations_unique": 88986,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.440
        },
        {
          "type": "R(meas)",
          "value": 0.601
        },
        {
          "type": "I/SigI",
          "value": 1.130
        },
        {
          "type": "Completeness",
          "value": 89.300
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.150],
      "number_observations": 769742,
      "number_observations_unique": 463741,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "R(meas)",
          "value": 0.301
        },
        {
          "type": "I/SigI",
          "value": 2.840
        },
        {
          "type": "Completeness",
          "value": 92.300
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.000],
      "number_observations": 655400,
      "number_observations_unique": 324494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 7.430
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [10.000,6.000],
      "number_observations": 231745,
      "number_observations_unique": 110069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 11.270
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [20.000,10.000],
      "number_observations": 60332,
      "number_observations_unique": 27348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 15.270
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,20.000],
      "number_observations": 11150,
      "number_observations_unique": 3817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 18.780
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [70,50.000],
      "number_observations": 349,
      "number_observations_unique": 119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 18.540
        },
        {
          "type": "Completeness",
          "value": 37.900
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	70.000	70.000	3.050
High resolution limit [Å]	2.950	50.000	3.000
R(merge)	0.1070	0.0270	0.5500
R(meas)	0.1430	0.0330	0.7530
Completeness [%]	93.3	37.9	88.9
Multiplicity	1.8	-	-

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]
70.000	-	50.000	0.0270	0.0330	37.9
50.000	-	20.000	0.0260	0.0310	97.0
20.000	-	10.000	0.0390	0.0510	98.0
10.000	-	6.000	0.0650	0.0850	97.3
6.000	-	4.000	0.1110	0.1480	95.7
4.000	-	3.150	0.2210	0.3010	92.3
3.150	-	3.050	0.4400	0.6010	89.3
3.050	-	3.000	0.5500	0.7530	88.9
3.000	-	2.950	0.6490	0.8870	88.3